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


ASINEX-ZINC04511492

 MMsINC code: MMs00346095
Type: Neutral
Formula: C11H10N6OS
SMILES:   s1c2CCCc2c2c1N=CN(Cc1[nH]nnn1)C2=O
InChI:   InChI=1/C11H10N6OS/c18-11-9-6-2-1-3-7(6)19-10(9)12-5-17(11)4-8-13-15-16-14-8/h5H,1-4H2,(H,13,14,15,16)

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)=37.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.308 g/mol  logS: -2.07064  SlogP: 1.33204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076392  Sterimol/B1: 2.62897  Sterimol/B2: 3.2324  Sterimol/B3: 3.71053
  Sterimol/B4: 6.01594  Sterimol/L: 12.9793 
 
 Surface and Volume Properties
  Accessible surface: 450.275  Positive charged surface: 257.773  Negative charged surface: 158.508  Volume: 228.125
  Hydrophobic surface: 305.391  Hydrophilic surface: 144.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.