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PUBCHEM-ZINC05059495

 MMsINC code: MMs03194580
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1ccc(cc1)/C(=N/OC(=O)c1ccc(cc1C)C)/N
InChI:   InChI=1/C16H15BrN2O2/c1-10-3-8-14(11(2)9-10)16(20)21-19-15(18)12-4-6-13(17)7-5-12/h3-9H,1-2H3,(H2,18,19)

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Potential Energy
Epot(MMFF94)=108.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -5.96646  SlogP: 3.54324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00497445  Sterimol/B1: 2.38917  Sterimol/B2: 2.5147  Sterimol/B3: 3.1086
  Sterimol/B4: 5.64393  Sterimol/L: 18.6964 
 
 Surface and Volume Properties
  Accessible surface: 560.848  Positive charged surface: 274.148  Negative charged surface: 286.7  Volume: 293.75
  Hydrophobic surface: 470.46  Hydrophilic surface: 90.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.