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PUBCHEM-ZINC05527422

 MMsINC code: MMs03298182
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(OC)ccc2)c(O)cc1
InChI:   InChI=1/C15H13BrN2O3/c1-21-13-4-2-3-10(8-13)15(20)18-17-9-11-7-12(16)5-6-14(11)19/h2-9,19H,1H3,(H,18,20)/b17-9+

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Potential Energy
Epot(MMFF94)=95.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.31697  SlogP: 2.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0029986  Sterimol/B1: 2.35819  Sterimol/B2: 2.39152  Sterimol/B3: 3.20114
  Sterimol/B4: 5.16639  Sterimol/L: 18.9822 
 
 Surface and Volume Properties
  Accessible surface: 557.877  Positive charged surface: 304.139  Negative charged surface: 253.738  Volume: 285.625
  Hydrophobic surface: 443.17  Hydrophilic surface: 114.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.