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CHEMBRIDGE-ZINC00462874

 MMsINC code: MMs00623607
Type: Neutral
Formula: C16H13BrN2O2
SMILES:   Brc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(O)cc1O
InChI:   InChI=1/C16H13BrN2O2/c1-9-15(10-2-4-11(17)5-3-10)16(19-18-9)13-7-6-12(20)8-14(13)21/h2-8,20-21H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=74.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.196 g/mol  logS: -5.32236  SlogP: 4.22582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153996  Sterimol/B1: 3.20237  Sterimol/B2: 3.47861  Sterimol/B3: 3.94467
  Sterimol/B4: 8.97807  Sterimol/L: 12.4746 
 
 Surface and Volume Properties
  Accessible surface: 528.254  Positive charged surface: 273.275  Negative charged surface: 254.979  Volume: 284.75
  Hydrophobic surface: 371.386  Hydrophilic surface: 156.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.