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ASINEX-ZINC00677967

 MMsINC code: MMs00148402
Type: Neutral
Formula: C19H18BrN3
SMILES:   Brc1cc2c(nc(nc2-c2ccccc2)N2CCCCC2)cc1
InChI:   InChI=1/C19H18BrN3/c20-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)22-19(21-17)23-11-5-2-6-12-23/h1,3-4,7-10,13H,2,5-6,11-12H2

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Potential Energy
Epot(MMFF94)=87.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.278 g/mol  logS: -6.90329  SlogP: 5.0496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056742  Sterimol/B1: 2.5298  Sterimol/B2: 3.14844  Sterimol/B3: 3.18236
  Sterimol/B4: 9.41656  Sterimol/L: 14.3029 
 
 Surface and Volume Properties
  Accessible surface: 588.133  Positive charged surface: 335.115  Negative charged surface: 245.174  Volume: 323.75
  Hydrophobic surface: 550.397  Hydrophilic surface: 37.736
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.