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


ENAMINE-ZINC05215104

 MMsINC code: MMs01599878
Type: Neutral
Formula: C9H8N4S
SMILES:   S1C=CN(N=Nc2ccccc2)C1=N
InChI:   InChI=1/C9H8N4S/c10-9-13(6-7-14-9)12-11-8-4-2-1-3-5-8/h1-7,10H/b10-9-,12-11+

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)=49.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.257 g/mol  logS: -2.47337  SlogP: 3.14007  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.07658e-07  Sterimol/B1: 2.18167  Sterimol/B2: 2.18833  Sterimol/B3: 4.01156
  Sterimol/B4: 4.12154  Sterimol/L: 13.5128 
 
 Surface and Volume Properties
  Accessible surface: 412.126  Positive charged surface: 182.004  Negative charged surface: 230.123  Volume: 186.875
  Hydrophobic surface: 297.668  Hydrophilic surface: 114.458
 
 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.