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ENAMINE-ZINC03218511

 MMsINC code: MMs01311876
Type: Neutral
Formula: C13H16F3N3
SMILES:   FC(F)(F)c1nc(nc2c1C1CCC2(C)C1(C)C)N
InChI:   InChI=1/C13H16F3N3/c1-11(2)6-4-5-12(11,3)8-7(6)9(13(14,15)16)19-10(17)18-8/h6H,4-5H2,1-3H3,(H2,17,18,19)/t6-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=73.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.286 g/mol  logS: -4.24058  SlogP: 3.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29646  Sterimol/B1: 2.01668  Sterimol/B2: 4.60923  Sterimol/B3: 4.6102
  Sterimol/B4: 6.04276  Sterimol/L: 11.0387 
 
 Surface and Volume Properties
  Accessible surface: 438.514  Positive charged surface: 255.802  Negative charged surface: 182.712  Volume: 235
  Hydrophobic surface: 196.056  Hydrophilic surface: 242.458
 
 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.