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KEYORGANICS-ZINC01384739

 MMsINC code: MMs02095486
Type: Neutral
Formula: C16H10ClF3N2
SMILES:   Clc1ccc(cc1)/C(=C/Nc1cc(ccc1)C(F)(F)F)/C#N
InChI:   InChI=1/C16H10ClF3N2/c17-14-6-4-11(5-7-14)12(9-21)10-22-15-3-1-2-13(8-15)16(18,19)20/h1-8,10,22H/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.717 g/mol  logS: -5.39961  SlogP: 5.64688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422794  Sterimol/B1: 2.5457  Sterimol/B2: 2.92617  Sterimol/B3: 3.73717
  Sterimol/B4: 7.54908  Sterimol/L: 17.1911 
 
 Surface and Volume Properties
  Accessible surface: 541.438  Positive charged surface: 181.273  Negative charged surface: 360.164  Volume: 273.375
  Hydrophobic surface: 361.475  Hydrophilic surface: 179.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.