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MAYBRIDGE-ZINC02563870

 MMsINC code: MMs02159719
Type: Ionized
Formula: C13H7N2O2-
SMILES:   O=C([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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.211 g/mol  logS: -3.1339  SlogP: 0.983784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394095  Sterimol/B1: 2.14807  Sterimol/B2: 3.04148  Sterimol/B3: 3.29612
  Sterimol/B4: 5.22279  Sterimol/L: 15.0812 
 
 Surface and Volume Properties
  Accessible surface: 428.672  Positive charged surface: 211.43  Negative charged surface: 211.72  Volume: 206.75
  Hydrophobic surface: 240.436  Hydrophilic surface: 188.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02159718
MAYBRIDGE-ZINC02563870