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PUBCHEM-ZINC00065471

 MMsINC code: MMs02631233
Type: Neutral
Formula: C14H12N2O3
SMILES:   OCc1cc(\N=C\c2ccccc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C14H12N2O3/c17-10-11-4-3-6-13(8-11)15-9-12-5-1-2-7-14(12)16(18)19/h1-9,17H,10H2/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -3.87087  SlogP: 3.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433418  Sterimol/B1: 2.44735  Sterimol/B2: 2.48757  Sterimol/B3: 3.99429
  Sterimol/B4: 6.5023  Sterimol/L: 14.6 
 
 Surface and Volume Properties
  Accessible surface: 483.42  Positive charged surface: 256.079  Negative charged surface: 227.34  Volume: 238.375
  Hydrophobic surface: 336.755  Hydrophilic surface: 146.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.