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


PUBCHEM-ZINC02029729

 MMsINC code: MMs02858715
Type: Neutral
Formula: C4H12N3O4P
SMILES:   P(OCCN(C(N)=N)C)(O)(O)=O
InChI:   InChI=1/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)

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)=-89.0162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.131 g/mol  logS: 0.60987  SlogP: -2.14923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213575  Sterimol/B1: 2.72138  Sterimol/B2: 3.05709  Sterimol/B3: 4.18378
  Sterimol/B4: 4.83124  Sterimol/L: 10.5787 
 
 Surface and Volume Properties
  Accessible surface: 376.972  Positive charged surface: 263.067  Negative charged surface: 113.904  Volume: 161.375
  Hydrophobic surface: 126.749  Hydrophilic surface: 250.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs02858716
PUBCHEM-ZINC02029729