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FRINTON-ZINC06130077

 MMsINC code: MMs01728199
Type: Neutral
Formula: C8H4N2O2
SMILES:   [O-][N+]#Cc1ccc(cc1)C#[N+][O-]
InChI:   InChI=1/C8H4N2O2/c11-9-5-7-1-2-8(4-3-7)6-10-12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.132 g/mol  logS: -2.75332  SlogP: 2.04421  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.72737e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09939  Sterimol/B3: 2.42018
  Sterimol/B4: 4.8418  Sterimol/L: 14.3501 
 
 Surface and Volume Properties
  Accessible surface: 354.406  Positive charged surface: 257.579  Negative charged surface: 96.8268  Volume: 144.125
  Hydrophobic surface: 268.193  Hydrophilic surface: 86.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.