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ASINEX-ZINC04614550

 MMsINC code: MMs00356320
Type: Neutral
Formula: C18H21F3N4O2
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)NC(COC)C
InChI:   InChI=1/C18H21F3N4O2/c1-11(10-27-2)23-17(26)13-9-22-25-15(18(19,20)21)8-14(24-16(13)25)12-6-4-3-5-7-12/h3-7,9,11,14-15,24H,8,10H2,1-2H3,(H,23,26)/t11-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=125.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.386 g/mol  logS: -3.64013  SlogP: 3.919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968529  Sterimol/B1: 3.1489  Sterimol/B2: 3.38176  Sterimol/B3: 4.34101
  Sterimol/B4: 7.45681  Sterimol/L: 16.3074 
 
 Surface and Volume Properties
  Accessible surface: 612.905  Positive charged surface: 382.343  Negative charged surface: 230.562  Volume: 335.25
  Hydrophobic surface: 441.048  Hydrophilic surface: 171.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.