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


ASINEX-ZINC02172610

 MMsINC code: MMs00264444
Type: Ionized
Formula: C7H7N2O4-
SMILES:   O=C1N(C)C(=O)N(C)C(=C1)C(=O)[O-]
InChI:   InChI=1/C7H8N2O4/c1-8-4(6(11)12)3-5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)/p-1

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)=0.837057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.143 g/mol  logS: -0.75616  SlogP: -1.856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485434  Sterimol/B1: 2.45343  Sterimol/B2: 2.53854  Sterimol/B3: 2.75278
  Sterimol/B4: 5.9099  Sterimol/L: 10.2534 
 
 Surface and Volume Properties
  Accessible surface: 341.036  Positive charged surface: 204.099  Negative charged surface: 136.936  Volume: 153.75
  Hydrophobic surface: 179.959  Hydrophilic surface: 161.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00264443
ASINEX-ZINC02172610