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


IBS-ZINC02454158

 MMsINC code: MMs01869105
Type: Neutral
Formula: C20H17N6S+
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1ncnc2n(ncc12)-c1ccc(cc1)C
InChI:   InChI=1/C20H16N6S/c1-13-6-8-14(9-7-13)26-19-15(10-23-26)20(22-12-21-19)27-11-18-24-16-4-2-3-5-17(16)25-18/h2-10,12H,11H2,1H3,(H,24,25)/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)=68.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.464 g/mol  logS: -6.85444  SlogP: 3.97802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230669  Sterimol/B1: 3.86888  Sterimol/B2: 3.95282  Sterimol/B3: 3.97821
  Sterimol/B4: 5.00263  Sterimol/L: 21.8719 
 
 Surface and Volume Properties
  Accessible surface: 644.369  Positive charged surface: 415.483  Negative charged surface: 223.452  Volume: 350.875
  Hydrophobic surface: 481.874  Hydrophilic surface: 162.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01869106
IBS-ZINC02454158