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


NCID-ZINC01581102

 MMsINC code: MMs02238550
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1N(C(C(O)=O)C)C(=O)NC1
InChI:   InChI=1/C6H8N2O4/c1-3(5(10)11)8-4(9)2-7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/t3-/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)=-1.68017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: -0.35754  SlogP: -0.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24386  Sterimol/B1: 2.41268  Sterimol/B2: 2.5179  Sterimol/B3: 4.56542
  Sterimol/B4: 4.79128  Sterimol/L: 9.70623 
 
 Surface and Volume Properties
  Accessible surface: 330.899  Positive charged surface: 209.747  Negative charged surface: 121.151  Volume: 140.875
  Hydrophobic surface: 101.832  Hydrophilic surface: 229.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02238551
NCID-ZINC01581102