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NCID-ZINC05596541

 MMsINC code: MMs02478572
Type: Neutral
Formula: C13H16BrN3O
SMILES:   Brc1cc2N(CC(CN3c2c(NC3=O)c1)C)CC
InChI:   InChI=1/C13H16BrN3O/c1-3-16-6-8(2)7-17-12-10(15-13(17)18)4-9(14)5-11(12)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=133.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.195 g/mol  logS: -3.39795  SlogP: 3.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966044  Sterimol/B1: 2.25979  Sterimol/B2: 2.45823  Sterimol/B3: 3.64832
  Sterimol/B4: 8.66945  Sterimol/L: 12.895 
 
 Surface and Volume Properties
  Accessible surface: 461.259  Positive charged surface: 270.795  Negative charged surface: 190.464  Volume: 252.5
  Hydrophobic surface: 325.655  Hydrophilic surface: 135.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.