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


ASINEX-ZINC00356552

 MMsINC code: MMs00123646
Type: Neutral
Formula: C18H13N4S+
SMILES:   s1cncc1-c1[nH+]c2c(n1Cc1ccc(cc1)C#N)cccc2
InChI:   InChI=1/C18H12N4S/c19-9-13-5-7-14(8-6-13)11-22-16-4-2-1-3-15(16)21-18(22)17-10-20-12-23-17/h1-8,10,12H,11H2/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)=50.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.396 g/mol  logS: -5.31712  SlogP: 3.76528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169918  Sterimol/B1: 3.0992  Sterimol/B2: 3.73401  Sterimol/B3: 4.55573
  Sterimol/B4: 8.68967  Sterimol/L: 13.9406 
 
 Surface and Volume Properties
  Accessible surface: 541.756  Positive charged surface: 306.234  Negative charged surface: 235.522  Volume: 302.375
  Hydrophobic surface: 370.28  Hydrophilic surface: 171.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00123647
ASINEX-ZINC00356552