Mrv1909 01022004272D          

 17 18  0  0  0  0            999 V2000
   -2.1585    0.1311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -1.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    1.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04101

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C)=C(S1)C1=NC(\N=C\NO)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)

> <INCHI_KEY>
OVKZTPFHUYGZBI-UHFFFAOYSA-N

> <FORMULA>
C10H11N5OS

> <MOLECULAR_WEIGHT>
249.292

> <EXACT_MASS>
249.068430689

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003304515615734568

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38217244704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N-hydroxymethanimidamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.799874921

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.378055433248834

> <JCHEM_PKA_STRONGEST_BASIC>
3.537441105135499

> <JCHEM_POLAR_SURFACE_AREA>
83.29

> <JCHEM_REFRACTIVITY>
76.4997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04101

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N-hydroxyimidoformamide

$$$$