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NCID-ZINC01699702

 MMsINC code: MMs02329710
Type: Neutral
Formula: C14H9NO2
SMILES:   O=[N+]([O-])c1cc2c3c(ccc2cc1)cccc3
InChI:   InChI=1/C14H9NO2/c16-15(17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.231 g/mol  logS: -5.93087  SlogP: 3.9012  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25013e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09946  Sterimol/B3: 3.76691
  Sterimol/B4: 5.79392  Sterimol/L: 13.0078 
 
 Surface and Volume Properties
  Accessible surface: 412.52  Positive charged surface: 159.83  Negative charged surface: 230.547  Volume: 207.375
  Hydrophobic surface: 329.644  Hydrophilic surface: 82.876
 
 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.