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PUBCHEM-ZINC06118042

 MMsINC code: MMs03547086
Type: Neutral
Formula: C17H11NO
SMILES:   o1c2c(cc1\C=C\c1ccc(cc1)C#N)cccc2
InChI:   InChI=1/C17H11NO/c18-12-14-7-5-13(6-8-14)9-10-16-11-15-3-1-2-4-17(15)19-16/h1-11H/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.281 g/mol  logS: -5.58134  SlogP: 4.47488  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.25744e-07  Sterimol/B1: 2.09749  Sterimol/B2: 2.1021  Sterimol/B3: 3.62095
  Sterimol/B4: 4.39546  Sterimol/L: 18.0464 
 
 Surface and Volume Properties
  Accessible surface: 506.123  Positive charged surface: 250.122  Negative charged surface: 250.158  Volume: 250.125
  Hydrophobic surface: 419.343  Hydrophilic surface: 86.78
 
 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.