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


PUBCHEM-ZINC05112745

 MMsINC code: MMs03201160
Type: Neutral
Formula: C3H8N3O5P
SMILES:   P(O)(O)(=O)N\C(=N/CC(O)=O)\N
InChI:   InChI=1/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)

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)=-85.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.087 g/mol  logS: 0.75667  SlogP: -3.0022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115038  Sterimol/B1: 2.47151  Sterimol/B2: 4.05382  Sterimol/B3: 4.11965
  Sterimol/B4: 4.2186  Sterimol/L: 11.4844 
 
 Surface and Volume Properties
  Accessible surface: 356.35  Positive charged surface: 203.22  Negative charged surface: 153.13  Volume: 141.875
  Hydrophobic surface: 37.5495  Hydrophilic surface: 318.8005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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


MMs03201161
PUBCHEM-ZINC05112745