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PUBCHEM-ZINC05829268

 MMsINC code: MMs03404454
Type: Ionized
Formula: C8H23N7O2+2
SMILES:   O=[N+]([O-])N\C(=N/CCCC([NH3+])CNCC[NH3+])\N
InChI:   InChI=1/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/p+2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.62649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.319 g/mol  logS: -0.18214  SlogP: -3.6954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410006  Sterimol/B1: 3.03384  Sterimol/B2: 3.52765  Sterimol/B3: 3.74543
  Sterimol/B4: 4.00104  Sterimol/L: 18.0908 
 
 Surface and Volume Properties
  Accessible surface: 521.654  Positive charged surface: 413.679  Negative charged surface: 107.975  Volume: 240.5
  Hydrophobic surface: 192.465  Hydrophilic surface: 329.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs03404453
PUBCHEM-ZINC05829268