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


ASINEX-ZINC04980294

 MMsINC code: MMs00420949
Type: Tautomer
Formula: C16H21N5S
SMILES:   s1cccc1-c1nn2c(N=C(C=C2NCCCN(C)C)C)c1
InChI:   InChI=1/C16H21N5S/c1-12-10-15(17-7-5-8-20(2)3)21-16(18-12)11-13(19-21)14-6-4-9-22-14/h4,6,9-11,17H,5,7-8H2,1-3H3

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)=82.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.445 g/mol  logS: -3.14969  SlogP: 3.0573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209468  Sterimol/B1: 2.06679  Sterimol/B2: 3.07901  Sterimol/B3: 3.17446
  Sterimol/B4: 10.9117  Sterimol/L: 17.8784 
 
 Surface and Volume Properties
  Accessible surface: 610.216  Positive charged surface: 413.169  Negative charged surface: 197.048  Volume: 311.5
  Hydrophobic surface: 550.589  Hydrophilic surface: 59.627
 
 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:  
   
Parent related molecule:


MMs00420948
ASINEX-ZINC04980294