Mrv1909 01012020532D          

 11 12  0  0  0  0            999 V2000
   -1.7052   -1.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -1.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04356

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(NC=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)

> <INCHI_KEY>
FFYPRJYSJODFFD-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O

> <MOLECULAR_WEIGHT>
150.138

> <EXACT_MASS>
150.054160834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000055483790282

> <JCHEM_AVERAGE_POLARIZABILITY>
13.957863753350669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.5030531293333331

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.842851767664216

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.18218279657606

> <JCHEM_PKA_STRONGEST_BASIC>
5.559412616083762

> <JCHEM_POLAR_SURFACE_AREA>
83.27

> <JCHEM_REFRACTIVITY>
40.825

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04356

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00356

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Deazaguanine

$$$$