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CHEMBRIDGE-ZINC00294994

 MMsINC code: MMs00602844
Type: Neutral
Formula: C9H8N2O
SMILES:   O=C(CC#N)c1ccc(N)cc1
InChI:   InChI=1/C9H8N2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.176 g/mol  logS: -1.66996  SlogP: 1.36518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108946  Sterimol/B1: 2.3735  Sterimol/B2: 2.3766  Sterimol/B3: 2.49789
  Sterimol/B4: 5.10828  Sterimol/L: 12.8405 
 
 Surface and Volume Properties
  Accessible surface: 353.096  Positive charged surface: 204.147  Negative charged surface: 148.949  Volume: 158
  Hydrophobic surface: 177.568  Hydrophilic surface: 175.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.