859
  Mrv0541 02241213192D          

 24 26  0  0  0  0            999 V2000
    2.8620    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -1.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -3.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    1.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -2.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07268

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC=CC=C1NC1=NC(NC2=CC(O)=CC=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)

> <INCHI_KEY>
QHPKKGUGRGRSGA-UHFFFAOYSA-N

> <FORMULA>
C17H15N5O2

> <MOLECULAR_WEIGHT>
321.3333

> <EXACT_MASS>
321.122574749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02410372582866158

> <JCHEM_AVERAGE_POLARIZABILITY>
33.465402896882296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
4.049905531333334

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.765170272714737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630255219455108

> <JCHEM_PKA_STRONGEST_BASIC>
4.434307843525568

> <JCHEM_POLAR_SURFACE_AREA>
113.16

> <JCHEM_REFRACTIVITY>
91.01350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE

$$$$