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PUBCHEM-ZINC03027469

 MMsINC code: MMs02982297
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)C(O)c1ccccc1
InChI:   InChI=1/C15H13BrN2O3/c16-12-8-10(6-7-13(12)19)9-17-18-15(21)14(20)11-4-2-1-3-5-11/h1-9,14,19-20H,(H,18,21)/b17-9+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=95.5497 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: 0.0770472  Sterimol/B1: 2.85591  Sterimol/B2: 2.92508  Sterimol/B3: 5.04809
  Sterimol/B4: 6.37123  Sterimol/L: 15.6034 
 
 Surface and Volume Properties
  Accessible surface: 560.93  Positive charged surface: 267.198  Negative charged surface: 293.732  Volume: 284.875
  Hydrophobic surface: 403.897  Hydrophilic surface: 157.033
 
 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.