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PUBCHEM-ZINC06092604

 MMsINC code: MMs03538743
Type: Ionized
Formula: C13H7N2O2-
SMILES:   O=C([O-])\C=C\c1ccc(cc1)C=C(C#N)C#N
InChI:   InChI=1/C13H8N2O2/c14-8-12(9-15)7-11-3-1-10(2-4-11)5-6-13(16)17/h1-7H,(H,16,17)/p-1/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.211 g/mol  logS: -3.36426  SlogP: 0.880268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395001  Sterimol/B1: 2.36847  Sterimol/B2: 3.13913  Sterimol/B3: 3.48144
  Sterimol/B4: 5.67482  Sterimol/L: 15.8894 
 
 Surface and Volume Properties
  Accessible surface: 451.366  Positive charged surface: 194.733  Negative charged surface: 256.633  Volume: 214.625
  Hydrophobic surface: 191.522  Hydrophilic surface: 259.844
 
 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:


MMs03538742
PUBCHEM-ZINC06092604