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PUBCHEM-ZINC05175930

 MMsINC code: MMs03220545
Type: Neutral
Formula: C15H14BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cccnc2)c(OC)cc1OC
InChI:   InChI=1/C15H14BrN3O3/c1-21-13-7-14(22-2)12(16)6-11(13)9-18-19-15(20)10-4-3-5-17-8-10/h3-9H,1-2H3,(H,19,20)/b18-9+

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Potential Energy
Epot(MMFF94)=114.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.199 g/mol  logS: -3.47116  SlogP: 2.6252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00454368  Sterimol/B1: 2.23673  Sterimol/B2: 2.37277  Sterimol/B3: 2.38332
  Sterimol/B4: 8.1624  Sterimol/L: 18.2856 
 
 Surface and Volume Properties
  Accessible surface: 573.991  Positive charged surface: 379.936  Negative charged surface: 194.055  Volume: 296.5
  Hydrophobic surface: 485.573  Hydrophilic surface: 88.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.