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PUBCHEM-ZINC00332337

 MMsINC code: MMs02656950
Type: Ionized
Formula: C9H7N2O2-
SMILES:   O=C([O-])CNc1ccc(cc1)C#N
InChI:   InChI=1/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.167 g/mol  logS: -1.78856  SlogP: -0.279916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106467  Sterimol/B1: 2.38013  Sterimol/B2: 2.38028  Sterimol/B3: 2.67027
  Sterimol/B4: 4.88994  Sterimol/L: 13.8668 
 
 Surface and Volume Properties
  Accessible surface: 370.622  Positive charged surface: 184.548  Negative charged surface: 186.074  Volume: 165.875
  Hydrophobic surface: 185.496  Hydrophilic surface: 185.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02656949
PUBCHEM-ZINC00332337