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PUBCHEM-ZINC02569371

 MMsINC code: MMs02902485
Type: Neutral
Formula: C14H9NO2
SMILES:   O=[N+]([O-])c1c2c3c(ccc2ccc1)cccc3
InChI:   InChI=1/C14H9NO2/c16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.157 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: 0.0140022  Sterimol/B1: 2.86308  Sterimol/B2: 2.86632  Sterimol/B3: 4.73753
  Sterimol/B4: 4.99953  Sterimol/L: 12.1213 
 
 Surface and Volume Properties
  Accessible surface: 393.954  Positive charged surface: 162.016  Negative charged surface: 212.32  Volume: 205.875
  Hydrophobic surface: 324.429  Hydrophilic surface: 69.525
 
 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.