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PUBCHEM-ZINC05975480

 MMsINC code: MMs03470976
Type: Ionized
Formula: C6H18N4O+2
SMILES:   OCC([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C6H16N4O/c7-5(4-11)2-1-3-10-6(8)9/h5,11H,1-4,7H2,(H4,8,9,10)/p+2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-51.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.237 g/mol  logS: 0.24534  SlogP: -3.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674399  Sterimol/B1: 2.65161  Sterimol/B2: 3.26067  Sterimol/B3: 3.30388
  Sterimol/B4: 3.69688  Sterimol/L: 13.5138 
 
 Surface and Volume Properties
  Accessible surface: 397.705  Positive charged surface: 356.902  Negative charged surface: 40.8034  Volume: 172.75
  Hydrophobic surface: 147.946  Hydrophilic surface: 249.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs03470975
PUBCHEM-ZINC05975480