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PUBCHEM-ZINC02766757

 MMsINC code: MMs02920375
Type: Neutral
Formula: C14H10ClF3N4
SMILES:   Clc1ccc(cc1)C1Nc2n(ncc2C#N)C(C1)C(F)(F)F
InChI:   InChI=1/C14H10ClF3N4/c15-10-3-1-8(2-4-10)11-5-12(14(16,17)18)22-13(21-11)9(6-19)7-20-22/h1-4,7,11-12,21H,5H2/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.709 g/mol  logS: -4.10937  SlogP: 4.67938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313134  Sterimol/B1: 3.411  Sterimol/B2: 4.61595  Sterimol/B3: 4.79659
  Sterimol/B4: 6.25049  Sterimol/L: 11.575 
 
 Surface and Volume Properties
  Accessible surface: 482.901  Positive charged surface: 198.15  Negative charged surface: 284.752  Volume: 260.5
  Hydrophobic surface: 283.423  Hydrophilic surface: 199.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.