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PUBCHEM-ZINC05834122

 MMsINC code: MMs03407035
Type: Ionized
Formula: C5H13N4O2+
SMILES:   O=C(N)C([NH3+])CC[N+]([O-])=NC
InChI:   InChI=1/C5H12N4O2/c1-8-9(11)3-2-4(6)5(7)10/h4H,2-3,6H2,1H3,(H2,7,10)/p+1/b9-8-/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=15.9997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.185 g/mol  logS: -0.11055  SlogP: -1.9354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771287  Sterimol/B1: 2.92611  Sterimol/B2: 3.16016  Sterimol/B3: 3.51286
  Sterimol/B4: 4.22075  Sterimol/L: 11.5954 
 
 Surface and Volume Properties
  Accessible surface: 366.078  Positive charged surface: 273.633  Negative charged surface: 92.4454  Volume: 151.875
  Hydrophobic surface: 160.873  Hydrophilic surface: 205.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03407034
PUBCHEM-ZINC05834122