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NCID-ZINC01666842

 MMsINC code: MMs02302967
Type: Tautomer
Formula: C14H10N2O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1\C=C/c1ccccc1
InChI:   InChI=1/C14H10N2O4/c17-15(18)13-9-8-12(14(10-13)16(19)20)7-6-11-4-2-1-3-5-11/h1-10H/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.244 g/mol  logS: -5.52607  SlogP: 3.6734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13662  Sterimol/B1: 2.6197  Sterimol/B2: 3.62297  Sterimol/B3: 4.12896
  Sterimol/B4: 6.78107  Sterimol/L: 12.3663 
 
 Surface and Volume Properties
  Accessible surface: 451.414  Positive charged surface: 177.488  Negative charged surface: 273.926  Volume: 234.25
  Hydrophobic surface: 297.185  Hydrophilic surface: 154.229
 
 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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Parent related molecule:


MMs02302966
NCID-ZINC01666842