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


PUBCHEM-ZINC02036059

 MMsINC code: MMs02861212
Type: Ionized
Formula: C5H5N2O4-
SMILES:   o1nc(O)cc1C(N)C(=O)[O-]
InChI:   InChI=1/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p-1/t4-/m1/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)=23.3103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.105 g/mol  logS: -0.05467  SlogP: -1.7746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152368  Sterimol/B1: 2.51552  Sterimol/B2: 2.93346  Sterimol/B3: 4.04751
  Sterimol/B4: 4.07216  Sterimol/L: 9.86853 
 
 Surface and Volume Properties
  Accessible surface: 309.219  Positive charged surface: 138.429  Negative charged surface: 170.79  Volume: 121.625
  Hydrophobic surface: 70.9045  Hydrophilic surface: 238.3145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02861211
PUBCHEM-ZINC02036059