Mrv1533005141521382D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 11  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  RAD  1  10   2
M  END
> <DATABASE_ID>
FDB030305

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC(=O)[C-](NC=O)C(N)=[N+]1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,6H2,(H,8,11)(H2,7,10,12)

> <INCHI_KEY>
BKXIMINDJGDBPF-UHFFFAOYSA-N

> <FORMULA>
C5H6N5O2

> <MOLECULAR_WEIGHT>
168.136

> <EXACT_MASS>
168.052149453

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.53673063890945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diamino-5-formamido-4-oxo-4,5-dihydro-1λ⁵-pyrimidin-1-ylium-5-id-1-yl

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-4.250849688542612

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.931437820955706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.224856293508445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0473362224109484

> <JCHEM_POLAR_SURFACE_AREA>
122.92999999999999

> <JCHEM_REFRACTIVITY>
38.6625

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diamino-5-formamido-4-oxo-5H-1λ⁵-pyrimidin-1-ylium-5-id-1-yl

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030305

> <GENERIC_NAME>
2,6-diamino-4-hydroxy-5-formamidopyrimidine

$$$$