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


ASINEX-ZINC05042959

 MMsINC code: MMs00439608
Type: Neutral
Formula: C9H8N4O3
SMILES:   O(CC(O)=O)c1ccc(cc1)-c1[nH]nnn1
InChI:   InChI=1/C9H8N4O3/c14-8(15)5-16-7-3-1-6(2-4-7)9-10-12-13-11-9/h1-4H,5H2,(H,14,15)(H,10,11,12,13)

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)=46.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.188 g/mol  logS: -2.06734  SlogP: 0.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00577715  Sterimol/B1: 2.37177  Sterimol/B2: 2.37733  Sterimol/B3: 2.68299
  Sterimol/B4: 4.89684  Sterimol/L: 14.9654 
 
 Surface and Volume Properties
  Accessible surface: 404.736  Positive charged surface: 195.67  Negative charged surface: 175.73  Volume: 184.75
  Hydrophobic surface: 215.328  Hydrophilic surface: 189.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00439609
ASINEX-ZINC05042959