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PUBCHEM-ZINC06394826

 MMsINC code: MMs03705175
Type: Neutral
Formula: C13H16F3N3
SMILES:   FC(F)(F)c1nc(nc2c1C1(CCC2C1(C)C)C)N
InChI:   InChI=1/C13H16F3N3/c1-11(2)6-4-5-12(11,3)7-8(6)18-10(17)19-9(7)13(14,15)16/h6H,4-5H2,1-3H3,(H2,17,18,19)/t6-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=80.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.286 g/mol  logS: -4.55403  SlogP: 3.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302884  Sterimol/B1: 1.9804  Sterimol/B2: 3.72431  Sterimol/B3: 4.95426
  Sterimol/B4: 6.00559  Sterimol/L: 11.3104 
 
 Surface and Volume Properties
  Accessible surface: 423.082  Positive charged surface: 250.228  Negative charged surface: 172.854  Volume: 233.75
  Hydrophobic surface: 190.863  Hydrophilic surface: 232.219
 
 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.