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PUBCHEM-ZINC00513499

 MMsINC code: MMs02697175
Type: Neutral
Formula: C15H14BrN3
SMILES:   Brc1ccc(Nc2nc3c(n2CC)cccc3)cc1
InChI:   InChI=1/C15H14BrN3/c1-2-19-14-6-4-3-5-13(14)18-15(19)17-12-9-7-11(16)8-10-12/h3-10H,2H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=46.0392 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: 0.0546723  Sterimol/B1: 2.01947  Sterimol/B2: 2.5456  Sterimol/B3: 3.88323
  Sterimol/B4: 7.95401  Sterimol/L: 15.3706 
 
 Surface and Volume Properties
  Accessible surface: 517.306  Positive charged surface: 259.507  Negative charged surface: 257.799  Volume: 273.375
  Hydrophobic surface: 465.525  Hydrophilic surface: 51.781
 
 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.