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ENAMINE-ZINC03357455

 MMsINC code: MMs01393692
Type: Neutral
Formula: C14H9BrF3N3O2
SMILES:   Brc1cc(cnc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChI:   InChI=1/C14H9BrF3N3O2/c15-8-3-7(4-19-5-8)14(23)20-6-11(22)21-10-2-1-9(16)12(17)13(10)18/h1-5H,6H2,(H,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=79.8921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.143 g/mol  logS: -4.24463  SlogP: 2.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00929019  Sterimol/B1: 2.21548  Sterimol/B2: 2.92289  Sterimol/B3: 3.28812
  Sterimol/B4: 4.91016  Sterimol/L: 18.5365 
 
 Surface and Volume Properties
  Accessible surface: 549.103  Positive charged surface: 252.786  Negative charged surface: 296.318  Volume: 278.375
  Hydrophobic surface: 445.115  Hydrophilic surface: 103.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.