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PUBCHEM-ZINC05175934

 MMsINC code: MMs03220546
Type: Neutral
Formula: C15H14BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccncc2)c(OC)cc1OC
InChI:   InChI=1/C15H14BrN3O3/c1-21-13-8-14(22-2)12(16)7-11(13)9-18-19-15(20)10-3-5-17-6-4-10/h3-9H,1-2H3,(H,19,20)/b18-9+

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Potential Energy
Epot(MMFF94)=108.113 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: 0.00466626  Sterimol/B1: 2.25043  Sterimol/B2: 2.3735  Sterimol/B3: 2.38284
  Sterimol/B4: 8.21926  Sterimol/L: 17.6581 
 
 Surface and Volume Properties
  Accessible surface: 572.34  Positive charged surface: 380.76  Negative charged surface: 191.58  Volume: 297.875
  Hydrophobic surface: 484.524  Hydrophilic surface: 87.816
 
 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.