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


IBS-ZINC00501801

 MMsINC code: MMs01741621
Type: Neutral
Formula: C18H17N4S+
SMILES:   s1c2CC(CCc2c(C#N)c1\N=C\c1[nH+]c2c([nH]1)cccc2)C
InChI:   InChI=1/C18H16N4S/c1-11-6-7-12-13(9-19)18(23-16(12)8-11)20-10-17-21-14-4-2-3-5-15(14)22-17/h2-5,10-11H,6-8H2,1H3,(H,21,22)/p+1/b20-10+/t11-/m1/s1

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)=48.7957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -5.45672  SlogP: 3.79052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452558  Sterimol/B1: 2.35012  Sterimol/B2: 3.73868  Sterimol/B3: 3.95674
  Sterimol/B4: 6.66525  Sterimol/L: 18.9384 
 
 Surface and Volume Properties
  Accessible surface: 590  Positive charged surface: 377.884  Negative charged surface: 212.115  Volume: 309.25
  Hydrophobic surface: 413.669  Hydrophilic surface: 176.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01741622
IBS-ZINC00501801