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


NCID-ZINC04802120

 MMsINC code: MMs02407306
Type: Neutral
Formula: C6H14N2O5
SMILES:   OC(C(O)C(N)\C=N\O)C(O)CO
InChI:   InChI=1/C6H14N2O5/c7-3(1-8-13)5(11)6(12)4(10)2-9/h1,3-6,9-13H,2,7H2/b8-1+/t3-,4-,5-,6+/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)=83.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.187 g/mol  logS: 1.68049  SlogP: -3.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118219  Sterimol/B1: 3.18118  Sterimol/B2: 3.2347  Sterimol/B3: 3.62549
  Sterimol/B4: 4.67252  Sterimol/L: 12.4232 
 
 Surface and Volume Properties
  Accessible surface: 381.989  Positive charged surface: 267.384  Negative charged surface: 114.606  Volume: 169.75
  Hydrophobic surface: 92.7183  Hydrophilic surface: 289.2707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02407307
NCID-ZINC04802120