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


NCID-ZINC01705964

 MMsINC code: MMs02334403
Type: Neutral
Formula: C6H8NO4P
SMILES:   P(O)(O)(=O)C(O)c1ccncc1
InChI:   InChI=1/C6H8NO4P/c8-6(12(9,10)11)5-1-3-7-4-2-5/h1-4,6,8H,(H2,9,10,11)/t6-/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)=15.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.107 g/mol  logS: 0.89103  SlogP: -0.7245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150114  Sterimol/B1: 2.47103  Sterimol/B2: 3.22255  Sterimol/B3: 3.44105
  Sterimol/B4: 4.90191  Sterimol/L: 10.4571 
 
 Surface and Volume Properties
  Accessible surface: 339.844  Positive charged surface: 207.626  Negative charged surface: 132.219  Volume: 151.875
  Hydrophobic surface: 162.323  Hydrophilic surface: 177.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.