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PUBCHEM-ZINC05527561

 MMsINC code: MMs03298266
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2OC)c(OC)cc1
InChI:   InChI=1/C16H15BrN2O3/c1-21-14-8-7-12(17)9-11(14)10-18-19-16(20)13-5-3-4-6-15(13)22-2/h3-10H,1-2H3,(H,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=116.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.7293  SlogP: 3.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0048458  Sterimol/B1: 2.37186  Sterimol/B2: 2.38573  Sterimol/B3: 2.52077
  Sterimol/B4: 7.47974  Sterimol/L: 17.1943 
 
 Surface and Volume Properties
  Accessible surface: 581.15  Positive charged surface: 351.293  Negative charged surface: 229.858  Volume: 304.125
  Hydrophobic surface: 515.306  Hydrophilic surface: 65.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.