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NCID-ZINC01712178

 MMsINC code: MMs02338968
Type: Ionized
Formula: C7H17N4O2+
SMILES:   O=C([O-])C([NH3+])(CCCNC(=[NH2+])N)C
InChI:   InChI=1/C7H16N4O2/c1-7(10,5(12)13)3-2-4-11-6(8)9/h2-4,10H2,1H3,(H,12,13)(H4,8,9,11)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-49.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.239 g/mol  logS: -0.5407  SlogP: -4.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08591  Sterimol/B1: 3.16749  Sterimol/B2: 3.25844  Sterimol/B3: 3.70811
  Sterimol/B4: 4.05599  Sterimol/L: 13.2856 
 
 Surface and Volume Properties
  Accessible surface: 409.155  Positive charged surface: 310.484  Negative charged surface: 98.6708  Volume: 186.375
  Hydrophobic surface: 121.923  Hydrophilic surface: 287.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02338967
NCID-ZINC01712178