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PUBCHEM-ZINC02748033

 MMsINC code: MMs02915946
Type: Neutral
Formula: C17H17F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C(C)C)C#N
InChI:   InChI=1/C17H17F3N4/c1-10(2)11-3-5-12(6-4-11)14-7-15(17(18,19)20)24-16(23-14)13(8-21)9-22-24/h3-6,9-10,14-15,23H,7H2,1-2H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=125.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.345 g/mol  logS: -4.87944  SlogP: 5.14938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216796  Sterimol/B1: 3.6705  Sterimol/B2: 4.90218  Sterimol/B3: 5.52998
  Sterimol/B4: 5.57438  Sterimol/L: 13.1092 
 
 Surface and Volume Properties
  Accessible surface: 535.156  Positive charged surface: 291.159  Negative charged surface: 243.997  Volume: 296.5
  Hydrophobic surface: 294.695  Hydrophilic surface: 240.461
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.