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


ASINEX-ZINC04125595

 MMsINC code: MMs00305978
Type: Neutral
Formula: C17H16N5S+
SMILES:   s1cc(nc1Nc1nccc(c1)C)-c1n2c([nH+]c1C)C=CC=C2
InChI:   InChI=1/C17H15N5S/c1-11-6-7-18-14(9-11)21-17-20-13(10-23-17)16-12(2)19-15-5-3-4-8-22(15)16/h3-10H,1-2H3,(H,18,20,21)/p+1

Download   format file 
Drug Similarity  |  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)=40.6592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -3.88743  SlogP: 3.67864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190417  Sterimol/B1: 2.35254  Sterimol/B2: 3.87542  Sterimol/B3: 4.39714
  Sterimol/B4: 5.66818  Sterimol/L: 18.0671 
 
 Surface and Volume Properties
  Accessible surface: 575.086  Positive charged surface: 372.665  Negative charged surface: 202.421  Volume: 308.375
  Hydrophobic surface: 470.538  Hydrophilic surface: 104.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00305979
ASINEX-ZINC04125595