Mrv1909 07182216502D          

 28 32  0  0  0  0            999 V2000
   -2.7909    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    0.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    1.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -0.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -0.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    1.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    0.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  2  6  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 17 15  1  0  0  0  0
 16 17  2  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
 14 12  2  0  0  0  0
 12 16  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 20 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 27 28  1  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 24 25  1  0  0  0  0
 28 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16834

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)N(C2CCOCC2)C2=NC(NC3=CN4N=CN=C4C=C3C)=NC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)

> <INCHI_KEY>
XISVSTPEXYIKJL-UHFFFAOYSA-N

> <FORMULA>
C18H20N8O2

> <MOLECULAR_WEIGHT>
380.412

> <EXACT_MASS>
380.170921916

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017317596173594893

> <JCHEM_AVERAGE_POLARIZABILITY>
39.88041887051172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methyl-2-({7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}amino)-9-(oxan-4-yl)-8,9-dihydro-7H-purin-8-one

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.6912359010000007

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.753659317887584

> <JCHEM_PKA_STRONGEST_BASIC>
3.2810763552781097

> <JCHEM_POLAR_SURFACE_AREA>
100.77999999999999

> <JCHEM_REFRACTIVITY>
113.84700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-2-({7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}amino)-9-(oxan-4-yl)purin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16834

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-7648

> <SYNONYMS>
AZD7648

$$$$