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PUBCHEM-ZINC02018212

 MMsINC code: MMs02853911
Type: Neutral
Formula: C14H9NO2
SMILES:   O=[N+]([O-])c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C14H9NO2/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4146 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: 1.81462e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10048  Sterimol/B3: 3.65037
  Sterimol/B4: 4.88686  Sterimol/L: 13.4927 
 
 Surface and Volume Properties
  Accessible surface: 411.444  Positive charged surface: 157.772  Negative charged surface: 231.529  Volume: 204.625
  Hydrophobic surface: 329.881  Hydrophilic surface: 81.563
 
 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.