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PUBCHEM-ZINC04113899

 MMsINC code: MMs03092201
Type: Neutral
Formula: C14H9NO2
SMILES:   o1cccc1C(=O)\C=C\c1ccc(cc1)C#N
InChI:   InChI=1/C14H9NO2/c15-10-12-5-3-11(4-6-12)7-8-13(16)14-2-1-9-17-14/h1-9H/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.231 g/mol  logS: -4.06601  SlogP: 3.04738  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.7618e-07  Sterimol/B1: 2.09788  Sterimol/B2: 2.10373  Sterimol/B3: 3.59164
  Sterimol/B4: 4.50748  Sterimol/L: 16.4313 
 
 Surface and Volume Properties
  Accessible surface: 457.212  Positive charged surface: 204.865  Negative charged surface: 252.347  Volume: 219.25
  Hydrophobic surface: 335.034  Hydrophilic surface: 122.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.