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PUBCHEM-ZINC05113939

 MMsINC code: MMs03202028
Type: Ionized
Formula: C6H17N3O+2
SMILES:   O=C(N)CC([NH3+])CCC[NH3+]
InChI:   InChI=1/C6H15N3O/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=0.764092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.222 g/mol  logS: 0.5115  SlogP: -2.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610635  Sterimol/B1: 2.58031  Sterimol/B2: 3.10977  Sterimol/B3: 3.29825
  Sterimol/B4: 3.36783  Sterimol/L: 12.9693 
 
 Surface and Volume Properties
  Accessible surface: 369.973  Positive charged surface: 325.875  Negative charged surface: 44.0978  Volume: 158.625
  Hydrophobic surface: 137.537  Hydrophilic surface: 232.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03202027
PUBCHEM-ZINC05113939