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ACROSORGANICS-ZINC00127805

 MMsINC code: MMs00004344
Type: Neutral
Formula: C9H8N2O
SMILES:   O=C(Nc1ccc(cc1)C#N)C
InChI:   InChI=1/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.176 g/mol  logS: -1.94526  SlogP: 1.51668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213978  Sterimol/B1: 2.41275  Sterimol/B2: 2.5422  Sterimol/B3: 3.58571
  Sterimol/B4: 4.01143  Sterimol/L: 12.9459 
 
 Surface and Volume Properties
  Accessible surface: 360.816  Positive charged surface: 197.973  Negative charged surface: 162.842  Volume: 158.125
  Hydrophobic surface: 230.235  Hydrophilic surface: 130.581
 
 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.