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PUBCHEM-ZINC00983409

 MMsINC code: MMs02749124
Type: Neutral
Formula: C14H12N2O4
SMILES:   O(N=C1C(=CC(=O)C=C1C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H12N2O4/c1-9-7-11(17)8-10(2)14(9)15-20-13-6-4-3-5-12(13)16(18)19/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.26 g/mol  logS: -4.19773  SlogP: 2.8049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15551  Sterimol/B1: 2.17119  Sterimol/B2: 4.012  Sterimol/B3: 5.0011
  Sterimol/B4: 7.4883  Sterimol/L: 14.3397 
 
 Surface and Volume Properties
  Accessible surface: 478.973  Positive charged surface: 229.796  Negative charged surface: 249.177  Volume: 245.25
  Hydrophobic surface: 363.669  Hydrophilic surface: 115.304
 
 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.