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PUBCHEM-ZINC06027151

 MMsINC code: MMs03502074
Type: Neutral
Formula: C12H9N3O2
SMILES:   O(C(=O)/C(=C\Nc1ccc(cc1)C#N)/C#N)C
InChI:   InChI=1/C12H9N3O2/c1-17-12(16)10(7-14)8-15-11-4-2-9(6-13)3-5-11/h2-5,8,15H,1H3/b10-8+

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Potential Energy
Epot(MMFF94)=57.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.223 g/mol  logS: -2.59997  SlogP: 1.55067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00442935  Sterimol/B1: 2.37512  Sterimol/B2: 2.37527  Sterimol/B3: 3.21743
  Sterimol/B4: 5.86944  Sterimol/L: 16.4852 
 
 Surface and Volume Properties
  Accessible surface: 463.392  Positive charged surface: 254.592  Negative charged surface: 208.8  Volume: 217.125
  Hydrophobic surface: 263.172  Hydrophilic surface: 200.22
 
 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.