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


ASINEX-ZINC04535369

 MMsINC code: MMs00349140
Type: Neutral
Formula: C17H11N4+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1ccc(cc1)C#N)/C#N)cccc2
InChI:   InChI=1/C17H10N4/c18-10-13-7-5-12(6-8-13)9-14(11-19)17-20-15-3-1-2-4-16(15)21-17/h1-9H,(H,20,21)/p+1/b14-9-

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)=46.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.303 g/mol  logS: -4.59718  SlogP: 2.91787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091457  Sterimol/B1: 3.52439  Sterimol/B2: 3.69618  Sterimol/B3: 3.9886
  Sterimol/B4: 8.24315  Sterimol/L: 13.7473 
 
 Surface and Volume Properties
  Accessible surface: 512.35  Positive charged surface: 280.938  Negative charged surface: 231.412  Volume: 268.125
  Hydrophobic surface: 318.304  Hydrophilic surface: 194.046
 
 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


MMs00349141
ASINEX-ZINC04535369