Mrv1909 01012021072D          

 19 21  0  0  0  0            999 V2000
   -1.1550    0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    0.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -0.7788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    1.5378    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
DB04442

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC2=C(NC(=N2)C2=CC=CNC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)/p+1

> <INCHI_KEY>
PUOKYJMONGPAIM-UHFFFAOYSA-O

> <FORMULA>
C13H12N5O

> <MOLECULAR_WEIGHT>
254.2673

> <EXACT_MASS>
254.104185031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.961338265752191

> <JCHEM_AVERAGE_POLARIZABILITY>
26.930898656065906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{amino[2-(2-oxo-1,2-dihydropyridin-3-yl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-1.4490195682948754

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.41090827225894

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.398169313410184

> <JCHEM_PKA_STRONGEST_BASIC>
10.772260635849143

> <JCHEM_POLAR_SURFACE_AREA>
109.39

> <JCHEM_REFRACTIVITY>
83.3576

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04442

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Imino[2-(2-oxo-1,2-dihydro-3-pyridinyl)-1H-benzimidazol-5-yl]methanaminium

$$$$