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CHEMBRIDGE-ZINC00669665

 MMsINC code: MMs00638889
Type: Neutral
Formula: C18H15BrN2O2
SMILES:   Brc1cc(ccc1NC(=O)c1c(noc1C)-c1ccccc1)C
InChI:   InChI=1/C18H15BrN2O2/c1-11-8-9-15(14(19)10-11)20-18(22)16-12(2)23-21-17(16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=91.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.234 g/mol  logS: -6.2741  SlogP: 4.97324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801029  Sterimol/B1: 2.94216  Sterimol/B2: 4.95433  Sterimol/B3: 5.25486
  Sterimol/B4: 7.48035  Sterimol/L: 14.4687 
 
 Surface and Volume Properties
  Accessible surface: 574.361  Positive charged surface: 255.538  Negative charged surface: 318.822  Volume: 315.75
  Hydrophobic surface: 521.797  Hydrophilic surface: 52.564
 
 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.