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


ASINEX-ZINC03141147

 MMsINC code: MMs00286735
Type: Neutral
Formula: C8H13N3O
SMILES:   O(Nc1nc(cc(n1)C)C)CC
InChI:   InChI=1/C8H13N3O/c1-4-12-11-8-9-6(2)5-7(3)10-8/h5H,4H2,1-3H3,(H,9,10,11)

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)=15.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.212 g/mol  logS: -1.71292  SlogP: 1.45684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261097  Sterimol/B1: 2.37571  Sterimol/B2: 2.51236  Sterimol/B3: 4.39855
  Sterimol/B4: 4.68832  Sterimol/L: 12.9668 
 
 Surface and Volume Properties
  Accessible surface: 407.837  Positive charged surface: 292.255  Negative charged surface: 115.582  Volume: 172.5
  Hydrophobic surface: 322.329  Hydrophilic surface: 85.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.