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PUBCHEM-ZINC01851834

 MMsINC code: MMs02826075
Type: Neutral
Formula: C14H11NO2
SMILES:   O=[N+]([O-])c1cc2Cc3cc(ccc3-c2cc1)C
InChI:   InChI=1/C14H11NO2/c1-9-2-4-13-10(6-9)7-11-8-12(15(16)17)3-5-14(11)13/h2-6,8H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -5.54629  SlogP: 3.47439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103934  Sterimol/B1: 2.38059  Sterimol/B2: 2.51235  Sterimol/B3: 3.54568
  Sterimol/B4: 4.35012  Sterimol/L: 14.4829 
 
 Surface and Volume Properties
  Accessible surface: 433.995  Positive charged surface: 206.449  Negative charged surface: 216.643  Volume: 214.75
  Hydrophobic surface: 352.011  Hydrophilic surface: 81.984
 
 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.