logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05131711

 MMsINC code: MMs03206583
Type: Ionized
Formula: C4H11N4O2+
SMILES:   O=C([O-])C([NH3+])CNC(=[NH2+])N
InChI:   InChI=1/C4H10N4O2/c5-2(3(9)10)1-8-4(6)7/h2H,1,5H2,(H,9,10)(H4,6,7,8)/p+1/t2-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-74.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.158 g/mol  logS: 0.19005  SlogP: -5.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779835  Sterimol/B1: 2.41926  Sterimol/B2: 2.54965  Sterimol/B3: 3.53469
  Sterimol/B4: 4.58077  Sterimol/L: 9.99055 
 
 Surface and Volume Properties
  Accessible surface: 314.852  Positive charged surface: 248.329  Negative charged surface: 66.5232  Volume: 131.375
  Hydrophobic surface: 50.7514  Hydrophilic surface: 264.1006
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs03206582
PUBCHEM-ZINC05131711