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ASINEX-ZINC02819563

 MMsINC code: MMs00278554
Type: Neutral
Formula: C14H10N2O2
SMILES:   o1[n+]([O-])c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C14H10N2O2/c17-16-14(12-9-5-2-6-10-12)13(15-18-16)11-7-3-1-4-8-11/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -5.1477  SlogP: 2.642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960706  Sterimol/B1: 2.64367  Sterimol/B2: 2.86861  Sterimol/B3: 3.57298
  Sterimol/B4: 7.02202  Sterimol/L: 12.1047 
 
 Surface and Volume Properties
  Accessible surface: 431.44  Positive charged surface: 191.584  Negative charged surface: 239.855  Volume: 223.5
  Hydrophobic surface: 357.253  Hydrophilic surface: 74.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.