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PUBCHEM-ZINC05649930

 MMsINC code: MMs03336054
Type: Neutral
Formula: C16H12BrClN2O
SMILES:   Brc1ccc2[nH]c(\C=N\Cc3ccccc3)c(O)c2c1Cl
InChI:   InChI=1/C16H12BrClN2O/c17-11-6-7-12-14(15(11)18)16(21)13(20-12)9-19-8-10-4-2-1-3-5-10/h1-7,9,20-21H,8H2/b19-9+

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Potential Energy
Epot(MMFF94)=64.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.642 g/mol  logS: -5.15921  SlogP: 5.1749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735496  Sterimol/B1: 2.63862  Sterimol/B2: 4.44683  Sterimol/B3: 4.62814
  Sterimol/B4: 5.31946  Sterimol/L: 16.0987 
 
 Surface and Volume Properties
  Accessible surface: 554.291  Positive charged surface: 260.931  Negative charged surface: 287.982  Volume: 293.375
  Hydrophobic surface: 465.684  Hydrophilic surface: 88.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.