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MAYBRIDGE-ZINC02563870

 MMsINC code: MMs02159718
Type: Neutral
Formula: C13H8N2O2
SMILES:   OC(=O)c1cc(cnc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C13H8N2O2/c14-6-9-1-3-10(4-2-9)11-5-12(13(16)17)8-15-7-11/h1-5,7-8H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.219 g/mol  logS: -2.87345  SlogP: 2.31848  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.59074e-07  Sterimol/B1: 2.09816  Sterimol/B2: 2.10178  Sterimol/B3: 3.23866
  Sterimol/B4: 4.9522  Sterimol/L: 15.2245 
 
 Surface and Volume Properties
  Accessible surface: 423.084  Positive charged surface: 224.388  Negative charged surface: 187.625  Volume: 210
  Hydrophobic surface: 233.936  Hydrophilic surface: 189.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02159719
MAYBRIDGE-ZINC02563870