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


NCID-ZINC01627450

 MMsINC code: MMs02273636
Type: Neutral
Formula: C6H8N2S
SMILES:   s1c(ccc1\C=N\N)C
InChI:   InChI=1/C6H8N2S/c1-5-2-3-6(9-5)4-8-7/h2-4H,7H2,1H3/b8-4+

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)=42.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.21 g/mol  logS: -1.69174  SlogP: 1.34912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011331  Sterimol/B1: 2.19146  Sterimol/B2: 2.51199  Sterimol/B3: 2.54171
  Sterimol/B4: 4.69717  Sterimol/L: 11.5768 
 
 Surface and Volume Properties
  Accessible surface: 330.255  Positive charged surface: 189.803  Negative charged surface: 140.452  Volume: 135.25
  Hydrophobic surface: 221.738  Hydrophilic surface: 108.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.