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ASINEX-ZINC00869821

 MMsINC code: MMs00201206
Type: Neutral
Formula: C15H13BrF3N3O
SMILES:   Brc1ccc(NC(=O)Cn2nc(c3CCCc23)C(F)(F)F)cc1
InChI:   InChI=1/C15H13BrF3N3O/c16-9-4-6-10(7-5-9)20-13(23)8-22-12-3-1-2-11(12)14(21-22)15(17,18)19/h4-7H,1-3,8H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=104.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.187 g/mol  logS: -4.58481  SlogP: 4.36964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986349  Sterimol/B1: 3.99824  Sterimol/B2: 4.27464  Sterimol/B3: 4.3935
  Sterimol/B4: 5.27812  Sterimol/L: 15.9101 
 
 Surface and Volume Properties
  Accessible surface: 571.486  Positive charged surface: 271.032  Negative charged surface: 300.454  Volume: 293.125
  Hydrophobic surface: 410.964  Hydrophilic surface: 160.522
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.