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ASINEX-ZINC00866951

 MMsINC code: MMs00200005
Type: Neutral
Formula: C21H17Cl2F3N4O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(Cl)ccc1)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C21H17Cl2F3N4O2/c1-32-14-7-5-11(6-8-14)15-10-16(21(24,25)26)30-19(28-15)17(23)18(29-30)20(31)27-13-4-2-3-12(22)9-13/h2-9,15-16,28H,10H2,1H3,(H,27,31)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=152.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.293 g/mol  logS: -6.66602  SlogP: 6.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033979  Sterimol/B1: 3.4606  Sterimol/B2: 3.65621  Sterimol/B3: 4.2555
  Sterimol/B4: 7.37835  Sterimol/L: 21.5902 
 
 Surface and Volume Properties
  Accessible surface: 707.476  Positive charged surface: 329.854  Negative charged surface: 377.622  Volume: 390.125
  Hydrophobic surface: 542.936  Hydrophilic surface: 164.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.