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ENAMINE-ZINC03310941

 MMsINC code: MMs01363894
Type: Neutral
Formula: C15H10FN
SMILES:   Fc1cc(ccc1)\C=C(\C#N)/c1ccccc1
InChI:   InChI=1/C15H10FN/c16-15-8-4-5-12(10-15)9-14(11-17)13-6-2-1-3-7-13/h1-10H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.25 g/mol  logS: -4.3141  SlogP: 3.88988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898011  Sterimol/B1: 3.54507  Sterimol/B2: 3.61366  Sterimol/B3: 3.78118
  Sterimol/B4: 4.89317  Sterimol/L: 14.3325 
 
 Surface and Volume Properties
  Accessible surface: 445.123  Positive charged surface: 215.133  Negative charged surface: 229.99  Volume: 221
  Hydrophobic surface: 390.593  Hydrophilic surface: 54.53
 
 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.