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PUBCHEM-ZINC05502726

 MMsINC code: MMs03289716
Type: Ionized
Formula: C8H20N4+2
SMILES:   [NH2+](CCC(=N)C(=N)CC[NH2+]C)C
InChI:   InChI=1/C8H18N4/c1-11-5-3-7(9)8(10)4-6-12-2/h9-12H,3-6H2,1-2H3/p+2/b9-7-,10-8+

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Potential Energy
Epot(MMFF94)=35.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.276 g/mol  logS: 0.0963  SlogP: -1.80746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252676  Sterimol/B1: 2.3883  Sterimol/B2: 2.38948  Sterimol/B3: 3.32036
  Sterimol/B4: 3.79587  Sterimol/L: 15.9616 
 
 Surface and Volume Properties
  Accessible surface: 438.41  Positive charged surface: 393.411  Negative charged surface: 44.999  Volume: 199.5
  Hydrophobic surface: 227.618  Hydrophilic surface: 210.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03289715
PUBCHEM-ZINC05502726