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ENAMINE-ZINC03356537

 MMsINC code: MMs01393029
Type: Neutral
Formula: C20H19ClFN3O
SMILES:   Clc1cccc(F)c1C(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H19ClFN3O/c1-20(2,3)16-12-17(25(24-16)13-8-5-4-6-9-13)23-19(26)18-14(21)10-7-11-15(18)22/h4-12H,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=110.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.843 g/mol  logS: -5.76801  SlogP: 5.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102255  Sterimol/B1: 2.65004  Sterimol/B2: 3.21619  Sterimol/B3: 5.42491
  Sterimol/B4: 9.39337  Sterimol/L: 15.8125 
 
 Surface and Volume Properties
  Accessible surface: 621.59  Positive charged surface: 304.165  Negative charged surface: 317.425  Volume: 344.5
  Hydrophobic surface: 539.309  Hydrophilic surface: 82.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.