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CHEMBRIDGE-ZINC03001446

 MMsINC code: MMs00750057
Type: Tautomer
Formula: C23H18Br2N2O2
SMILES:   Brc1cc(Br)c(O)cc1\C=N/NC(=O)C1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H18Br2N2O2/c24-19-12-20(25)21(28)11-15(19)14-26-27-22(29)18-13-23(18,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,18,28H,13H2,(H,27,29)/b26-14-/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=159.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.217 g/mol  logS: -7.04256  SlogP: 5.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940723  Sterimol/B1: 2.36797  Sterimol/B2: 3.50228  Sterimol/B3: 4.74686
  Sterimol/B4: 9.62349  Sterimol/L: 16.3852 
 
 Surface and Volume Properties
  Accessible surface: 697.34  Positive charged surface: 313.023  Negative charged surface: 384.317  Volume: 405.375
  Hydrophobic surface: 587.008  Hydrophilic surface: 110.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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MMs00750056
CHEMBRIDGE-ZINC03001446