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PUBCHEM-ZINC06094561

 MMsINC code: MMs03540681
Type: Neutral
Formula: C14H8N2O4
SMILES:   O=[N+]([O-])c1cc2c3cc([N+](=O)[O-])ccc3ccc2cc1
InChI:   InChI=1/C14H8N2O4/c17-15(18)11-5-3-9-1-2-10-4-6-12(16(19)20)8-14(10)13(9)7-11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.228 g/mol  logS: -6.7211  SlogP: 3.8094  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.13246e-07  Sterimol/B1: 2.09814  Sterimol/B2: 2.0984  Sterimol/B3: 2.42752
  Sterimol/B4: 7.73378  Sterimol/L: 13.259 
 
 Surface and Volume Properties
  Accessible surface: 444.628  Positive charged surface: 137.573  Negative charged surface: 284.913  Volume: 226.875
  Hydrophobic surface: 278.628  Hydrophilic surface: 166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.