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ENAMINE-ZINC02622195

 MMsINC code: MMs01256129
Type: Neutral
Formula: C15H9ClF3N3O2
SMILES:   Clc1cc(C#N)c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChI:   InChI=1/C15H9ClF3N3O2/c16-10-1-6-13(9(7-10)8-20)22-14(23)21-11-2-4-12(5-3-11)24-15(17,18)19/h1-7H,(H2,21,22,23)

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Potential Energy
Epot(MMFF94)=76.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.703 g/mol  logS: -5.5266  SlogP: 5.17418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207673  Sterimol/B1: 2.097  Sterimol/B2: 3.59468  Sterimol/B3: 3.93824
  Sterimol/B4: 6.2577  Sterimol/L: 17.9652 
 
 Surface and Volume Properties
  Accessible surface: 549.785  Positive charged surface: 209.131  Negative charged surface: 340.654  Volume: 278.75
  Hydrophobic surface: 307.951  Hydrophilic surface: 241.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.