Mrv1652306131722012D          

 15 17  0  0  1  0            999 V2000
   -2.8893    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218   -0.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    2.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06477

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@H]1CN2C(=O)NC3=CC=CC(C1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1

> <INCHI_KEY>
RKZSNTNMEFVBDT-MRVPVSSYSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.245

> <EXACT_MASS>
203.105862051

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.780741783375152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9256609083333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.884820937313524

> <JCHEM_PKA_STRONGEST_BASIC>
9.11412431848287

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
58.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-10-(methylamino)-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06477

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sumanirole

> <SYNONYMS>
Sumanirole

> <SALTS>
Sumanirole Maleate

$$$$