Mrv1909 07252215392D          

 19 21  0  0  0  0            999 V2000
   -0.2775   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  9  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  5 17  2  0  0  0  0
 12 10  1  0  0  0  0
  4 18  1  0  0  0  0
 11  7  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
> <DATABASE_ID>
DB16847

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=C(C#N)C(=O)N1)C1=CN2C=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)

> <INCHI_KEY>
JPAWFIIYTJQOKW-UHFFFAOYSA-N

> <FORMULA>
C14H10N4O

> <MOLECULAR_WEIGHT>
250.261

> <EXACT_MASS>
250.085460958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07336391378191112

> <JCHEM_AVERAGE_POLARIZABILITY>
25.776818296918652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{imidazo[1,2-a]pyridin-6-yl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
0.16624044937906868

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.556024246899497

> <JCHEM_PKA_STRONGEST_BASIC>
6.258883896132954

> <JCHEM_POLAR_SURFACE_AREA>
70.19

> <JCHEM_REFRACTIVITY>
73.1734

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16847

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olprinone

> <SYNONYMS>
Loprinone; Olprinone

$$$$