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NCID-ZINC04404309

 MMsINC code: MMs02385131
Type: Tautomer
Formula: C8H20N4+2
SMILES:   [NH2+]=C(NC(C)C)C(=[NH2+])NC(C)C
InChI:   InChI=1/C8H18N4/c1-5(2)11-7(9)8(10)12-6(3)4/h5-6H,1-4H3,(H2,9,11)(H2,10,12)/p+2

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Potential Energy
Epot(MMFF94)=38.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.276 g/mol  logS: -1.59726  SlogP: -2.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119317  Sterimol/B1: 3.03811  Sterimol/B2: 3.07284  Sterimol/B3: 3.81296
  Sterimol/B4: 4.19448  Sterimol/L: 12.6244 
 
 Surface and Volume Properties
  Accessible surface: 425.632  Positive charged surface: 336.008  Negative charged surface: 89.6243  Volume: 195.875
  Hydrophobic surface: 231.653  Hydrophilic surface: 193.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02385130
NCID-ZINC04404309