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PUBCHEM-ZINC02787658

 MMsINC code: MMs02926476
Type: Neutral
Formula: C12H12N2O2
SMILES:   Oc1ccccc1C(=O)c1cn(nc1C)C
InChI:   InChI=1/C12H12N2O2/c1-8-10(7-14(2)13-8)12(16)9-5-3-4-6-11(9)15/h3-7,15H,1-2H3

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Potential Energy
Epot(MMFF94)=57.8524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -1.73918  SlogP: 2.02432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162452  Sterimol/B1: 2.12767  Sterimol/B2: 3.78881  Sterimol/B3: 4.05774
  Sterimol/B4: 7.17875  Sterimol/L: 11.8301 
 
 Surface and Volume Properties
  Accessible surface: 433.322  Positive charged surface: 277.455  Negative charged surface: 155.868  Volume: 210.25
  Hydrophobic surface: 339.445  Hydrophilic surface: 93.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.