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


CHEMBLOCK-ZINC00034142

 MMsINC code: MMs00486516
Type: Neutral
Formula: C18H9N5
SMILES:   n1nn(c2cc(C#N)c(cc12)C#N)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H9N5/c19-10-13-8-16-18(9-14(13)11-20)23(22-21-16)17-7-3-5-12-4-1-2-6-15(12)17/h1-9H

Download   format file 
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)=90.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.305 g/mol  logS: -5.45427  SlogP: 3.31707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593025  Sterimol/B1: 2.95421  Sterimol/B2: 3.3775  Sterimol/B3: 4.21167
  Sterimol/B4: 6.21705  Sterimol/L: 15.6157 
 
 Surface and Volume Properties
  Accessible surface: 517.568  Positive charged surface: 216.597  Negative charged surface: 289.9  Volume: 276.375
  Hydrophobic surface: 322.082  Hydrophilic surface: 195.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.