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


ASINEX-ZINC00313666

 MMsINC code: MMs00116625
Type: Neutral
Formula: C11H12N4OS
SMILES:   s1nc2cc(NC(=O)N3CCCC3)ccc2n1
InChI:   InChI=1/C11H12N4OS/c16-11(15-5-1-2-6-15)12-8-3-4-9-10(7-8)14-17-13-9/h3-4,7H,1-2,5-6H2,(H,12,16)

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)=43.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.31 g/mol  logS: -2.38433  SlogP: 2.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382755  Sterimol/B1: 2.77959  Sterimol/B2: 2.8328  Sterimol/B3: 3.55854
  Sterimol/B4: 4.72247  Sterimol/L: 15.0364 
 
 Surface and Volume Properties
  Accessible surface: 445.752  Positive charged surface: 317.565  Negative charged surface: 128.187  Volume: 220.25
  Hydrophobic surface: 287.819  Hydrophilic surface: 157.933
 
 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.