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PUBCHEM-ZINC03199851

 MMsINC code: MMs03007366
Type: Neutral
Formula: C16H12N2O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1\C=C\C=C\c1ccccc1
InChI:   InChI=1/C16H12N2O4/c19-17(20)15-11-10-14(16(12-15)18(21)22)9-5-4-8-13-6-2-1-3-7-13/h1-12H/b8-4+,9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.282 g/mol  logS: -6.65879  SlogP: 4.2296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0034559  Sterimol/B1: 2.29983  Sterimol/B2: 2.75513  Sterimol/B3: 4.47978
  Sterimol/B4: 4.96547  Sterimol/L: 18.0454 
 
 Surface and Volume Properties
  Accessible surface: 539.603  Positive charged surface: 194.607  Negative charged surface: 344.996  Volume: 269.875
  Hydrophobic surface: 377.694  Hydrophilic surface: 161.909
 
 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.