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PUBCHEM-ZINC06363604

 MMsINC code: MMs03687792
Type: Ionized
Formula: C7H18N4O+2
SMILES:   O=C(C([NH3+])CCCNC(=[NH2+])N)C
InChI:   InChI=1/C7H16N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h6H,2-4,8H2,1H3,(H4,9,10,11)/p+2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-48.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.248 g/mol  logS: -0.29591  SlogP: -3.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600695  Sterimol/B1: 2.25146  Sterimol/B2: 2.55526  Sterimol/B3: 3.50648
  Sterimol/B4: 5.40024  Sterimol/L: 13.5901 
 
 Surface and Volume Properties
  Accessible surface: 417.583  Positive charged surface: 337.385  Negative charged surface: 80.1982  Volume: 183.75
  Hydrophobic surface: 173.007  Hydrophilic surface: 244.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03687791
PUBCHEM-ZINC06363604