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


IBS-ZINC00495493

 MMsINC code: MMs01739782
Type: Neutral
Formula: C9H11ClN4S
SMILES:   Clc1nc(SC)nc(NC(C)C)c1C#N
InChI:   InChI=1/C9H11ClN4S/c1-5(2)12-8-6(4-11)7(10)13-9(14-8)15-3/h5H,1-3H3,(H,12,13,14)

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)=-1.15357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.734 g/mol  logS: -4.0695  SlogP: 2.54388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727422  Sterimol/B1: 2.13525  Sterimol/B2: 2.86811  Sterimol/B3: 4.45154
  Sterimol/B4: 7.33962  Sterimol/L: 12.2969 
 
 Surface and Volume Properties
  Accessible surface: 453.972  Positive charged surface: 228.681  Negative charged surface: 225.29  Volume: 215.75
  Hydrophobic surface: 263.381  Hydrophilic surface: 190.591
 
 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.