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ENAMINE-ZINC03258588

 MMsINC code: MMs01335234
Type: Neutral
Formula: C20H17ClF3N3O
SMILES:   Clc1ccc(cc1-n1nc(c2cc3c(nc12)CC(CC3=O)(C)C)C)C(F)(F)F
InChI:   InChI=1/C20H17ClF3N3O/c1-10-12-7-13-15(8-19(2,3)9-17(13)28)25-18(12)27(26-10)16-6-11(20(22,23)24)4-5-14(16)21/h4-7H,8-9H2,1-3H3

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Potential Energy
Epot(MMFF94)=122.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.823 g/mol  logS: -7.22445  SlogP: 5.86769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853194  Sterimol/B1: 2.01901  Sterimol/B2: 3.12422  Sterimol/B3: 4.49695
  Sterimol/B4: 10.3705  Sterimol/L: 14.2677 
 
 Surface and Volume Properties
  Accessible surface: 606.723  Positive charged surface: 278.2  Negative charged surface: 322.848  Volume: 343
  Hydrophobic surface: 422.817  Hydrophilic surface: 183.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.