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PUBCHEM-ZINC02576227

 MMsINC code: MMs02903598
Type: Neutral
Formula: C16H14Br2N2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2O)c(OCC)cc1
InChI:   InChI=1/C16H14Br2N2O3/c1-2-23-15-6-4-12(18)8-13(15)16(22)20-19-9-10-7-11(17)3-5-14(10)21/h3-9,21H,2H2,1H3,(H,20,22)/b19-9+

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Potential Energy
Epot(MMFF94)=100.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.107 g/mol  logS: -5.73457  SlogP: 4.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00574863  Sterimol/B1: 1.99932  Sterimol/B2: 2.3772  Sterimol/B3: 2.3922
  Sterimol/B4: 10.3756  Sterimol/L: 17.1317 
 
 Surface and Volume Properties
  Accessible surface: 628.283  Positive charged surface: 295.233  Negative charged surface: 333.05  Volume: 330.125
  Hydrophobic surface: 507.152  Hydrophilic surface: 121.131
 
 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.