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PUBCHEM-ZINC01843561

 MMsINC code: MMs02822602
Type: Neutral
Formula: C14H9NO2
SMILES:   O=[N+]([O-])c1c2c(c3c(cc2)cccc3)ccc1
InChI:   InChI=1/C14H9NO2/c16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9319 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: 0.0043066  Sterimol/B1: 2.43156  Sterimol/B2: 2.46758  Sterimol/B3: 4.31237
  Sterimol/B4: 4.87592  Sterimol/L: 12.7688 
 
 Surface and Volume Properties
  Accessible surface: 401.674  Positive charged surface: 155.741  Negative charged surface: 224.304  Volume: 206.625
  Hydrophobic surface: 326.955  Hydrophilic surface: 74.719
 
 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.