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PUBCHEM-ZINC00406062

 MMsINC code: MMs02677113
Type: Neutral
Formula: C10H6N2O2
SMILES:   Oc1ccc(O)cc1C=C(C#N)C#N
InChI:   InChI=1/C10H6N2O2/c11-5-7(6-12)3-8-4-9(13)1-2-10(8)14/h1-4,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.17 g/mol  logS: -1.90469  SlogP: 1.52837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584971  Sterimol/B1: 2.58774  Sterimol/B2: 3.36966  Sterimol/B3: 4.19952
  Sterimol/B4: 4.55243  Sterimol/L: 12.0581 
 
 Surface and Volume Properties
  Accessible surface: 379.007  Positive charged surface: 198.531  Negative charged surface: 180.476  Volume: 170
  Hydrophobic surface: 142.311  Hydrophilic surface: 236.696
 
 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: no related molecules available.