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


ASINEX-ZINC00418381

 MMsINC code: MMs00132426
Type: Neutral
Formula: C11H8N6OS
SMILES:   s1ccnc1NC(=O)c1cc(-n2nnnc2)ccc1
InChI:   InChI=1/C11H8N6OS/c18-10(14-11-12-4-5-19-11)8-2-1-3-9(6-8)17-7-13-15-16-17/h1-7H,(H,12,14,18)

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)=61.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.292 g/mol  logS: -2.49469  SlogP: 1.3711  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.7236e-07  Sterimol/B1: 2.17688  Sterimol/B2: 2.19312  Sterimol/B3: 2.55481
  Sterimol/B4: 6.6524  Sterimol/L: 15.7151 
 
 Surface and Volume Properties
  Accessible surface: 458.147  Positive charged surface: 210.24  Negative charged surface: 214.812  Volume: 230.5
  Hydrophobic surface: 341.497  Hydrophilic surface: 116.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.