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CHEMDIV-ZINC04743409

 MMsINC code: MMs00946625
Type: Neutral
Formula: C16H9Br2NO2
SMILES:   Brc1ccc(cc1)\C=C\C=1OC(=O)c2cc(Br)ccc2N=1
InChI:   InChI=1/C16H9Br2NO2/c17-11-4-1-10(2-5-11)3-8-15-19-14-7-6-12(18)9-13(14)16(20)21-15/h1-9H/b8-3+

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Potential Energy
Epot(MMFF94)=59.5909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.061 g/mol  logS: -7.20176  SlogP: 5.1254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00221019  Sterimol/B1: 2.097  Sterimol/B2: 2.59817  Sterimol/B3: 3.29235
  Sterimol/B4: 5.42839  Sterimol/L: 19.3762 
 
 Surface and Volume Properties
  Accessible surface: 558.875  Positive charged surface: 188.094  Negative charged surface: 370.781  Volume: 295.25
  Hydrophobic surface: 483.96  Hydrophilic surface: 74.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.