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NCID-ZINC01597796

 MMsINC code: MMs02251588
Type: Neutral
Formula: C15H9F2N
SMILES:   Fc1cc(F)ccc1/C(=C\c1ccccc1)/C#N
InChI:   InChI=1/C15H9F2N/c16-13-6-7-14(15(17)9-13)12(10-18)8-11-4-2-1-3-5-11/h1-9H/b12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.24 g/mol  logS: -4.60908  SlogP: 4.02898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240574  Sterimol/B1: 2.90601  Sterimol/B2: 2.99672  Sterimol/B3: 4.36123
  Sterimol/B4: 7.61444  Sterimol/L: 10.6376 
 
 Surface and Volume Properties
  Accessible surface: 432.452  Positive charged surface: 203.441  Negative charged surface: 229.011  Volume: 226
  Hydrophobic surface: 358.417  Hydrophilic surface: 74.035
 
 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.