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


NCID-ZINC04991385

 MMsINC code: MMs02425203
Type: Neutral
Formula: C5H8N2O4
SMILES:   OC1CC(N(N=O)C1)C(O)=O
InChI:   InChI=1/C5H8N2O4/c8-3-1-4(5(9)10)7(2-3)6-11/h3-4,8H,1-2H2,(H,9,10)/t3-,4-/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)=35.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.129 g/mol  logS: 0.06526  SlogP: -0.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168882  Sterimol/B1: 2.2834  Sterimol/B2: 2.91733  Sterimol/B3: 3.17361
  Sterimol/B4: 6.30645  Sterimol/L: 9.78183 
 
 Surface and Volume Properties
  Accessible surface: 318.924  Positive charged surface: 183.899  Negative charged surface: 135.025  Volume: 129.125
  Hydrophobic surface: 176.342  Hydrophilic surface: 142.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02425204
NCID-ZINC04991385