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PUBCHEM-ZINC01216532

 MMsINC code: MMs02789347
Type: Neutral
Formula: C16H9BrCl2N2O3
SMILES:   Brc1cc(Cl)cc(\C=C\2/C(=O)N(NC/2=O)c2ccc(Cl)cc2)c1O
InChI:   InChI=1/C16H9BrCl2N2O3/c17-13-7-10(19)5-8(14(13)22)6-12-15(23)20-21(16(12)24)11-3-1-9(18)2-4-11/h1-7,22H,(H,20,23)/b12-6+

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Potential Energy
Epot(MMFF94)=93.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.069 g/mol  logS: -6.39464  SlogP: 3.9229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022557  Sterimol/B1: 3.0583  Sterimol/B2: 3.87399  Sterimol/B3: 3.95422
  Sterimol/B4: 5.45969  Sterimol/L: 18.5694 
 
 Surface and Volume Properties
  Accessible surface: 571.336  Positive charged surface: 194.774  Negative charged surface: 376.562  Volume: 314.25
  Hydrophobic surface: 448.785  Hydrophilic surface: 122.551
 
 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.