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PUBCHEM-ZINC06736101

 MMsINC code: MMs03849912
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(ccc1)\C=N\NC(=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C16H15BrN2O3/c1-21-13-6-7-14(15(9-13)22-2)16(20)19-18-10-11-4-3-5-12(17)8-11/h3-10H,1-2H3,(H,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=105.688 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: 0.00413823  Sterimol/B1: 1.969  Sterimol/B2: 2.37605  Sterimol/B3: 2.37642
  Sterimol/B4: 8.21129  Sterimol/L: 18.1313 
 
 Surface and Volume Properties
  Accessible surface: 594.86  Positive charged surface: 352.926  Negative charged surface: 241.933  Volume: 304.25
  Hydrophobic surface: 508.27  Hydrophilic surface: 86.59
 
 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.