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ASINEX-ZINC02766510

 MMsINC code: MMs00277762
Type: Neutral
Formula: C12H14F3N3
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)C(C)(C)C)C
InChI:   InChI=1/C12H14F3N3/c1-7-5-10-16-8(11(2,3)4)6-9(12(13,14)15)18(10)17-7/h5-6H,1-4H3

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Potential Energy
Epot(MMFF94)=47.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.259 g/mol  logS: -3.21109  SlogP: 4.14682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874056  Sterimol/B1: 3.00322  Sterimol/B2: 3.62334  Sterimol/B3: 3.62523
  Sterimol/B4: 6.40911  Sterimol/L: 12.6603 
 
 Surface and Volume Properties
  Accessible surface: 454.057  Positive charged surface: 228.632  Negative charged surface: 225.425  Volume: 226.875
  Hydrophobic surface: 290.178  Hydrophilic surface: 163.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.