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


ASINEX-ZINC00144550

 MMsINC code: MMs00082178
Type: Neutral
Formula: C11H11N3O3
SMILES:   o1nc(nc1CCCC(O)=O)-c1ncccc1
InChI:   InChI=1/C11H11N3O3/c15-10(16)6-3-5-9-13-11(14-17-9)8-4-1-2-7-12-8/h1-2,4,7H,3,5-6H2,(H,15,16)

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)=50.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -2.00895  SlogP: 1.53887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453585  Sterimol/B1: 2.87755  Sterimol/B2: 3.49851  Sterimol/B3: 4.02255
  Sterimol/B4: 4.38534  Sterimol/L: 15.9603 
 
 Surface and Volume Properties
  Accessible surface: 462.373  Positive charged surface: 289.881  Negative charged surface: 172.492  Volume: 210.875
  Hydrophobic surface: 290.678  Hydrophilic surface: 171.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00082179
ASINEX-ZINC00144550