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


PUBCHEM-ZINC05134861

 MMsINC code: MMs03209840
Type: Ionized
Formula: C6H6N2O5-2
SMILES:   O=C1NC(CC(N1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H8N2O5/c9-4(10)2-1-3(5(11)12)8-6(13)7-2/h2-3H,1H2,(H,9,10)(H,11,12)(H2,7,8,13)/p-2/t2-,3+

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)=20.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.123 g/mol  logS: -0.46752  SlogP: -4.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938979  Sterimol/B1: 2.58275  Sterimol/B2: 2.95057  Sterimol/B3: 3.09744
  Sterimol/B4: 5.83143  Sterimol/L: 10.6609 
 
 Surface and Volume Properties
  Accessible surface: 331.119  Positive charged surface: 158.015  Negative charged surface: 173.104  Volume: 140.25
  Hydrophobic surface: 64.3932  Hydrophilic surface: 266.7258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03209839
PUBCHEM-ZINC05134861