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PUBCHEM-ZINC03031355

 MMsINC code: MMs02983147
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)C(O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C15H13BrN2O3/c16-12-6-7-13(19)11(8-12)9-17-18-15(21)14(20)10-4-2-1-3-5-10/h1-9,14,19-20H,(H,18,21)/b17-9+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=98.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.06405  SlogP: 2.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758373  Sterimol/B1: 2.97034  Sterimol/B2: 3.25767  Sterimol/B3: 4.89514
  Sterimol/B4: 5.99587  Sterimol/L: 15.4638 
 
 Surface and Volume Properties
  Accessible surface: 555.205  Positive charged surface: 266.729  Negative charged surface: 288.476  Volume: 283.875
  Hydrophobic surface: 413.725  Hydrophilic surface: 141.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.