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AURORAFEINCHEMIE-ZINC06745215

 MMsINC code: MMs00481011
Type: Neutral
Formula: C8H13BrN5+
SMILES:   Brc1nc(N2CC[NH2+]CC2)c(nc1)N
InChI:   InChI=1/C8H12BrN5/c9-6-5-12-7(10)8(13-6)14-3-1-11-2-4-14/h5,11H,1-4H2,(H2,10,12)/p+1

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Potential Energy
Epot(MMFF94)=90.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.131 g/mol  logS: -0.43245  SlogP: -0.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109461  Sterimol/B1: 3.27723  Sterimol/B2: 3.51484  Sterimol/B3: 4.36664
  Sterimol/B4: 4.91119  Sterimol/L: 11.7094 
 
 Surface and Volume Properties
  Accessible surface: 419.898  Positive charged surface: 297.557  Negative charged surface: 122.341  Volume: 206.75
  Hydrophobic surface: 266.242  Hydrophilic surface: 153.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00481012
AURORAFEINCHEMIE-ZINC06745215