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PUBCHEM-ZINC02388496

 MMsINC code: MMs02886790
Type: Neutral
Formula: C16H13Br3N2O3
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)c2cc(Br)ccc2OCC)c1O
InChI:   InChI=1/C16H13Br3N2O3/c1-2-24-14-4-3-10(17)6-12(14)16(23)21-20-8-9-5-11(18)7-13(19)15(9)22/h3-8,22H,2H2,1H3,(H,21,23)/b20-8+

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Potential Energy
Epot(MMFF94)=103.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.003 g/mol  logS: -6.82496  SlogP: 4.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00574895  Sterimol/B1: 2.37722  Sterimol/B2: 2.39111  Sterimol/B3: 2.44717
  Sterimol/B4: 10.3835  Sterimol/L: 17.1453 
 
 Surface and Volume Properties
  Accessible surface: 662.456  Positive charged surface: 267.969  Negative charged surface: 394.487  Volume: 356.625
  Hydrophobic surface: 548.122  Hydrophilic surface: 114.334
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.