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


ASINEX-ZINC00059240

 MMsINC code: MMs00066652
Type: Tautomer
Formula: C15H14N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)C1=N)c1ccc(cc1)CC
InChI:   InChI=1/C15H14N4S/c1-2-9-3-5-10(6-4-9)13-11(7-16)14(18)20-15(19)12(13)8-17/h3-6,11-13,18-19H,2H2,1H3/b18-14-,19-15+/t11-,12+,13+/m0/s1

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)=109.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -4.27246  SlogP: 3.31348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156709  Sterimol/B1: 3.24238  Sterimol/B2: 3.44998  Sterimol/B3: 5.14481
  Sterimol/B4: 5.16871  Sterimol/L: 14.1736 
 
 Surface and Volume Properties
  Accessible surface: 486.733  Positive charged surface: 252.228  Negative charged surface: 234.505  Volume: 264.625
  Hydrophobic surface: 226.069  Hydrophilic surface: 260.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00066651
ASINEX-ZINC00059240