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PUBCHEM-ZINC02573252

 MMsINC code: MMs02903308
Type: Neutral
Formula: C21H15BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2O)c(OC(=O)c2ccccc2)cc1
InChI:   InChI=1/C21H15BrN2O4/c22-16-10-11-19(28-21(27)14-6-2-1-3-7-14)15(12-16)13-23-24-20(26)17-8-4-5-9-18(17)25/h1-13,25H,(H,24,26)/b23-13+

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Potential Energy
Epot(MMFF94)=133.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.265 g/mol  logS: -6.38065  SlogP: 4.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646584  Sterimol/B1: 2.23123  Sterimol/B2: 3.58412  Sterimol/B3: 3.83533
  Sterimol/B4: 9.68413  Sterimol/L: 17.184 
 
 Surface and Volume Properties
  Accessible surface: 629.201  Positive charged surface: 323.476  Negative charged surface: 305.725  Volume: 366.25
  Hydrophobic surface: 535.221  Hydrophilic surface: 93.98
 
 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.