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ASINEX-ZINC04614549

 MMsINC code: MMs00356319
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+/m0/s1

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Potential Energy
Epot(MMFF94)=125.557 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: 0.119197  Sterimol/B1: 2.15772  Sterimol/B2: 4.75063  Sterimol/B3: 5.90518
  Sterimol/B4: 6.16749  Sterimol/L: 16.2127 
 
 Surface and Volume Properties
  Accessible surface: 609.824  Positive charged surface: 383.964  Negative charged surface: 225.86  Volume: 338.625
  Hydrophobic surface: 439.964  Hydrophilic surface: 169.86
 
 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.