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PUBCHEM-ZINC00396982

 MMsINC code: MMs02673844
Type: Neutral
Formula: C13H9NO
SMILES:   o1nc2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C13H9NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.221 g/mol  logS: -4.27309  SlogP: 3.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419924  Sterimol/B1: 2.61093  Sterimol/B2: 2.85736  Sterimol/B3: 3.39827
  Sterimol/B4: 4.69602  Sterimol/L: 12.8548 
 
 Surface and Volume Properties
  Accessible surface: 394.97  Positive charged surface: 194.325  Negative charged surface: 196.469  Volume: 193.75
  Hydrophobic surface: 355.964  Hydrophilic surface: 39.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.