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IFLAB-ZINC04497445

 MMsINC code: MMs02055306
Type: Neutral
Formula: C15H12BrFN2O3
SMILES:   Brc1oc(cc1)C(=O)NC1CC(=O)N(C1)c1ccc(F)cc1
InChI:   InChI=1/C15H12BrFN2O3/c16-13-6-5-12(22-13)15(21)18-10-7-14(20)19(8-10)11-3-1-9(17)2-4-11/h1-6,10H,7-8H2,(H,18,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.9392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.174 g/mol  logS: -4.90041  SlogP: 2.7165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984263  Sterimol/B1: 2.73282  Sterimol/B2: 4.78585  Sterimol/B3: 4.99545
  Sterimol/B4: 6.11724  Sterimol/L: 15.8586 
 
 Surface and Volume Properties
  Accessible surface: 545.54  Positive charged surface: 245.927  Negative charged surface: 299.613  Volume: 284
  Hydrophobic surface: 463.443  Hydrophilic surface: 82.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.