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ASINEX-ZINC00866989

 MMsINC code: MMs00200031
Type: Neutral
Formula: C21H18ClF3N4O3
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(O)ccc1)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C21H18ClF3N4O3/c1-32-14-7-5-11(6-8-14)15-10-16(21(23,24)25)29-19(27-15)17(22)18(28-29)20(31)26-12-3-2-4-13(30)9-12/h2-9,15-16,27,30H,10H2,1H3,(H,26,31)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=156.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.847 g/mol  logS: -5.56978  SlogP: 5.7742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344391  Sterimol/B1: 2.76661  Sterimol/B2: 3.57514  Sterimol/B3: 4.12339
  Sterimol/B4: 7.44564  Sterimol/L: 21.5753 
 
 Surface and Volume Properties
  Accessible surface: 695.588  Positive charged surface: 365.497  Negative charged surface: 330.091  Volume: 382.375
  Hydrophobic surface: 481.151  Hydrophilic surface: 214.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.