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BACHEM-ZINC02560958

 MMsINC code: MMs00484059
Type: Ionized
Formula: C8H20N6O2+2
SMILES:   O=C(NCC(=O)N)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C8H18N6O2/c9-5(2-1-3-13-8(11)12)7(16)14-4-6(10)15/h5H,1-4,9H2,(H2,10,15)(H,14,16)(H4,11,12,13)/p+2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-41.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.288 g/mol  logS: -0.40833  SlogP: -5.358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524519  Sterimol/B1: 2.78012  Sterimol/B2: 3.34909  Sterimol/B3: 4.25539
  Sterimol/B4: 4.97474  Sterimol/L: 16.1266 
 
 Surface and Volume Properties
  Accessible surface: 499.175  Positive charged surface: 405.699  Negative charged surface: 93.4765  Volume: 224.5
  Hydrophobic surface: 133.322  Hydrophilic surface: 365.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00484058
BACHEM-ZINC02560958