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PUBCHEM-ZINC01853411

 MMsINC code: MMs02826995
Type: Neutral
Formula: C15H11NO2
SMILES:   O=[N+]([O-])c1cc(c2c(c1)cc1c(c2)cccc1)C
InChI:   InChI=1/C15H11NO2/c1-10-6-14(16(17)18)8-13-7-11-4-2-3-5-12(11)9-15(10)13/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.258 g/mol  logS: -6.40479  SlogP: 4.20962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00611729  Sterimol/B1: 1.969  Sterimol/B2: 2.10456  Sterimol/B3: 2.51205
  Sterimol/B4: 7.39808  Sterimol/L: 13.7761 
 
 Surface and Volume Properties
  Accessible surface: 435.626  Positive charged surface: 186.32  Negative charged surface: 227.783  Volume: 224.75
  Hydrophobic surface: 354.321  Hydrophilic surface: 81.305
 
 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.