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CHEMBRIDGE-ZINC01195904

 MMsINC code: MMs00685593
Type: Neutral
Formula: C15H9BrCl2N2O
SMILES:   Brc1ccc2N\C(=C\Nc3ccccc3Cl)\C(=O)c2c1Cl
InChI:   InChI=1/C15H9BrCl2N2O/c16-8-5-6-11-13(14(8)18)15(21)12(20-11)7-19-10-4-2-1-3-9(10)17/h1-7,19-20H/b12-7+

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Potential Energy
Epot(MMFF94)=102.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.06 g/mol  logS: -6.12298  SlogP: 5.3176  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.68833e-07  Sterimol/B1: 2.16259  Sterimol/B2: 2.16941  Sterimol/B3: 2.72353
  Sterimol/B4: 6.37771  Sterimol/L: 17.0606 
 
 Surface and Volume Properties
  Accessible surface: 537.762  Positive charged surface: 197.879  Negative charged surface: 339.883  Volume: 290.875
  Hydrophobic surface: 481.764  Hydrophilic surface: 55.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.