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CHEMBRIDGE-ZINC00132705

 MMsINC code: MMs00590422
Type: Neutral
Formula: C10H8N2O
SMILES:   O=C(N)\C(=C/c1ccccc1)\C#N
InChI:   InChI=1/C10H8N2O/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H2,12,13)/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.187 g/mol  logS: -2.52978  SlogP: 1.07888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733101  Sterimol/B1: 2.681  Sterimol/B2: 2.82069  Sterimol/B3: 3.11504
  Sterimol/B4: 4.49838  Sterimol/L: 11.5439 
 
 Surface and Volume Properties
  Accessible surface: 365.083  Positive charged surface: 202.045  Negative charged surface: 163.038  Volume: 167.375
  Hydrophobic surface: 210.772  Hydrophilic surface: 154.311
 
 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.