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ENAMINE-ZINC05678896

 MMsINC code: MMs01632180
Type: Neutral
Formula: C19H15BrN2O3
SMILES:   Brc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(CC=C)C3=O)cc1C
InChI:   InChI=1/C19H15BrN2O3/c1-3-8-22-18(24)14-6-4-12(10-15(14)19(22)25)17(23)21-13-5-7-16(20)11(2)9-13/h3-7,9-10H,1,8H2,2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=71.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.244 g/mol  logS: -5.65181  SlogP: 3.79182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238235  Sterimol/B1: 2.2351  Sterimol/B2: 2.53357  Sterimol/B3: 3.8311
  Sterimol/B4: 6.42948  Sterimol/L: 20.2108 
 
 Surface and Volume Properties
  Accessible surface: 608.736  Positive charged surface: 290.8  Negative charged surface: 317.936  Volume: 330.75
  Hydrophobic surface: 438.834  Hydrophilic surface: 169.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.