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


KEYORGANICS-ZINC01404931

 MMsINC code: MMs02108849
Type: Tautomer
Formula: C10H10N4S
SMILES:   S(CC)c1ncc(n1C)C=C(C#N)C#N
InChI:   InChI=1/C10H10N4S/c1-3-15-10-13-7-9(14(10)2)4-8(5-11)6-12/h4,7H,3H2,1-2H3

Download   format file 
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)=53.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.284 g/mol  logS: -3.23009  SlogP: 2.32187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183013  Sterimol/B1: 2.42713  Sterimol/B2: 2.46954  Sterimol/B3: 4.71292
  Sterimol/B4: 4.73382  Sterimol/L: 15.0985 
 
 Surface and Volume Properties
  Accessible surface: 442.853  Positive charged surface: 271.291  Negative charged surface: 171.562  Volume: 208.625
  Hydrophobic surface: 228.821  Hydrophilic surface: 214.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs02108848
KEYORGANICS-ZINC01404931