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ASINEX-ZINC00857469

 MMsINC code: MMs00195867
Type: Neutral
Formula: C17H17BrN2O2
SMILES:   Brc1ccc(OCC(O)Cn2c3c(nc2C)cccc3)cc1
InChI:   InChI=1/C17H17BrN2O2/c1-12-19-16-4-2-3-5-17(16)20(12)10-14(21)11-22-15-8-6-13(18)7-9-15/h2-9,14,21H,10-11H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=67.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.239 g/mol  logS: -4.42345  SlogP: 3.81352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630238  Sterimol/B1: 2.19149  Sterimol/B2: 3.69005  Sterimol/B3: 3.94701
  Sterimol/B4: 8.33743  Sterimol/L: 18.155 
 
 Surface and Volume Properties
  Accessible surface: 578.271  Positive charged surface: 289.414  Negative charged surface: 288.857  Volume: 307.25
  Hydrophobic surface: 516.797  Hydrophilic surface: 61.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.