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


AURORAFEINCHEMIE-ZINC06664832

 MMsINC code: MMs00477609
Type: Ionized
Formula: C6H8N3O4-
SMILES:   O=C(N\C(=C/NC(=O)N)\C(=O)[O-])C
InChI:   InChI=1/C6H9N3O4/c1-3(10)9-4(5(11)12)2-8-6(7)13/h2H,1H3,(H,9,10)(H,11,12)(H3,7,8,13)/p-1/b4-2+

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)=4.64172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.147 g/mol  logS: -0.48466  SlogP: -2.6179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190867  Sterimol/B1: 2.62649  Sterimol/B2: 2.77493  Sterimol/B3: 3.31047
  Sterimol/B4: 4.70197  Sterimol/L: 12.8412 
 
 Surface and Volume Properties
  Accessible surface: 366.292  Positive charged surface: 191.05  Negative charged surface: 175.243  Volume: 154.625
  Hydrophobic surface: 121.803  Hydrophilic surface: 244.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00477608
AURORAFEINCHEMIE-ZINC06664832