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PUBCHEM-ZINC00513542

 MMsINC code: MMs02697213
Type: Neutral
Formula: C15H14BrN3
SMILES:   Brc1ccccc1Nc1nc2c(n1CC)cccc2
InChI:   InChI=1/C15H14BrN3/c1-2-19-14-10-6-5-9-13(14)18-15(19)17-12-8-4-3-7-11(12)16/h3-10H,2H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=60.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.202 g/mol  logS: -5.33825  SlogP: 4.8287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363423  Sterimol/B1: 2.03175  Sterimol/B2: 2.55422  Sterimol/B3: 4.08785
  Sterimol/B4: 7.88019  Sterimol/L: 14.0372 
 
 Surface and Volume Properties
  Accessible surface: 499.043  Positive charged surface: 255.564  Negative charged surface: 243.479  Volume: 271.625
  Hydrophobic surface: 456.087  Hydrophilic surface: 42.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.