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PUBCHEM-ZINC00382901

 MMsINC code: MMs02668109
Type: Neutral
Formula: C15H10FN
SMILES:   Fc1ccc(cc1)\C=C\c1ccc(cc1)C#N
InChI:   InChI=1/C15H10FN/c16-15-9-7-13(8-10-15)2-1-12-3-5-14(11-17)6-4-12/h1-10H/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.25 g/mol  logS: -4.90497  SlogP: 3.86778  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99953e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10272  Sterimol/B3: 2.49558
  Sterimol/B4: 5.22829  Sterimol/L: 16.5293 
 
 Surface and Volume Properties
  Accessible surface: 451.913  Positive charged surface: 205.594  Negative charged surface: 246.319  Volume: 224.75
  Hydrophobic surface: 374.091  Hydrophilic surface: 77.822
 
 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.