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PUBCHEM-ZINC06520150

 MMsINC code: MMs03778665
Type: Neutral
Formula: C12H11BrN2O2
SMILES:   Brc1ccccc1C=1OC(=O)/C(/N=1)=C\N(C)C
InChI:   InChI=1/C12H11BrN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,1-2H3/b10-7+

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Potential Energy
Epot(MMFF94)=121.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.136 g/mol  logS: -4.04414  SlogP: 2.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194929  Sterimol/B1: 2.21332  Sterimol/B2: 2.7026  Sterimol/B3: 3.11962
  Sterimol/B4: 5.97931  Sterimol/L: 14.773 
 
 Surface and Volume Properties
  Accessible surface: 460.694  Positive charged surface: 273.917  Negative charged surface: 186.777  Volume: 233.5
  Hydrophobic surface: 404.259  Hydrophilic surface: 56.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.