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CHEMBRIDGE-ZINC02854453

 MMsINC code: MMs00727396
Type: Neutral
Formula: C15H11Br3N2O2
SMILES:   Brc1c(\C=N\NC(=O)Cc2ccccc2)c(Br)cc(Br)c1O
InChI:   InChI=1/C15H11Br3N2O2/c16-11-7-12(17)15(22)14(18)10(11)8-19-20-13(21)6-9-4-2-1-3-5-9/h1-5,7-8,22H,6H2,(H,20,21)/b19-8+

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Potential Energy
Epot(MMFF94)=107.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.977 g/mol  logS: -6.50884  SlogP: 4.37247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393295  Sterimol/B1: 3.40041  Sterimol/B2: 3.61375  Sterimol/B3: 3.6683
  Sterimol/B4: 6.01998  Sterimol/L: 17.8282 
 
 Surface and Volume Properties
  Accessible surface: 596.662  Positive charged surface: 239.7  Negative charged surface: 356.962  Volume: 326
  Hydrophobic surface: 505.449  Hydrophilic surface: 91.213
 
 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.