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PUBCHEM-ZINC06180910

 MMsINC code: MMs03584669
Type: Neutral
Formula: C15H12BrClN2O3
SMILES:   Brc1cc(OC)c(cc1)C(=O)N\N=C\c1cc(Cl)ccc1O
InChI:   InChI=1/C15H12BrClN2O3/c1-22-14-7-10(16)2-4-12(14)15(21)19-18-8-9-6-11(17)3-5-13(9)20/h2-8,20H,1H3,(H,19,21)/b18-8+

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Potential Energy
Epot(MMFF94)=103.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.629 g/mol  logS: -5.05126  SlogP: 3.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00363572  Sterimol/B1: 2.3715  Sterimol/B2: 2.37836  Sterimol/B3: 2.53884
  Sterimol/B4: 7.459  Sterimol/L: 18.3967 
 
 Surface and Volume Properties
  Accessible surface: 579.254  Positive charged surface: 285.487  Negative charged surface: 293.768  Volume: 301.25
  Hydrophobic surface: 476.709  Hydrophilic surface: 102.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.