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


ASINEX-ZINC04795081

 MMsINC code: MMs00371114
Type: Neutral
Formula: C17H20N6OS
SMILES:   s1c2c(ncnc2NN)c2c3c(CCCC3)c(nc12)N1CCOCC1
InChI:   InChI=1/C17H20N6OS/c18-22-15-14-13(19-9-20-15)12-10-3-1-2-4-11(10)16(21-17(12)25-14)23-5-7-24-8-6-23/h9H,1-8,18H2,(H,19,20,22)

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)=133.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.454 g/mol  logS: -5.21502  SlogP: 2.24044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618689  Sterimol/B1: 3.49443  Sterimol/B2: 3.66189  Sterimol/B3: 4.81163
  Sterimol/B4: 5.79559  Sterimol/L: 15.5366 
 
 Surface and Volume Properties
  Accessible surface: 569.935  Positive charged surface: 444.115  Negative charged surface: 120.42  Volume: 323.375
  Hydrophobic surface: 381.05  Hydrophilic surface: 188.885
 
 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: no related molecules available.