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


ASINEX-ZINC04298586

 MMsINC code: MMs00323355
Type: Neutral
Formula: C10H15N3O4
SMILES:   O=C1NC(=NC(=O)C1)NCCCCCC(O)=O
InChI:   InChI=1/C10H15N3O4/c14-7-6-8(15)13-10(12-7)11-5-3-1-2-4-9(16)17/h1-6H2,(H,16,17)(H2,11,12,13,14,15)

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)=-39.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -0.98755  SlogP: -0.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175329  Sterimol/B1: 2.37476  Sterimol/B2: 2.37549  Sterimol/B3: 3.87952
  Sterimol/B4: 4.10386  Sterimol/L: 16.8934 
 
 Surface and Volume Properties
  Accessible surface: 471.76  Positive charged surface: 316.847  Negative charged surface: 154.913  Volume: 217.375
  Hydrophobic surface: 206.858  Hydrophilic surface: 264.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00323356
ASINEX-ZINC04298586