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PUBCHEM-ZINC02585068

 MMsINC code: MMs02904953
Type: Neutral
Formula: C21H14Br2N2O3
SMILES:   Brc1ccccc1C(=O)N\N=C\c1cc(Br)ccc1OC(=O)c1ccccc1
InChI:   InChI=1/C21H14Br2N2O3/c22-16-10-11-19(28-21(27)14-6-2-1-3-7-14)15(12-16)13-24-25-20(26)17-8-4-5-9-18(17)23/h1-13H,(H,25,26)/b24-13+

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Potential Energy
Epot(MMFF94)=134.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.162 g/mol  logS: -7.83299  SlogP: 5.1947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596856  Sterimol/B1: 2.24702  Sterimol/B2: 3.57518  Sterimol/B3: 3.86356
  Sterimol/B4: 9.69936  Sterimol/L: 17.1783 
 
 Surface and Volume Properties
  Accessible surface: 631.771  Positive charged surface: 292.811  Negative charged surface: 338.96  Volume: 381.125
  Hydrophobic surface: 567.831  Hydrophilic surface: 63.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.