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PUBCHEM-ZINC05640940

 MMsINC code: MMs03332329
Type: Neutral
Formula: C19H19BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2)c(OC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C19H19BrN2O3/c1-19(2,3)18(24)25-16-10-9-15(20)11-14(16)12-21-22-17(23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,22,23)/b21-12+

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Potential Energy
Epot(MMFF94)=127.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.276 g/mol  logS: -5.58737  SlogP: 4.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357133  Sterimol/B1: 2.45523  Sterimol/B2: 2.73333  Sterimol/B3: 4.06923
  Sterimol/B4: 10.8493  Sterimol/L: 16.404 
 
 Surface and Volume Properties
  Accessible surface: 627.262  Positive charged surface: 332.831  Negative charged surface: 294.43  Volume: 348.25
  Hydrophobic surface: 518.285  Hydrophilic surface: 108.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.