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


CHEMBLOCK-ZINC05777138

 MMsINC code: MMs00581116
Type: Neutral
Formula: C22H10N4
SMILES:   n1c2cc(C#N)c(cc2nc2c3c(c4c(c12)cccc4)cccc3)C#N
InChI:   InChI=1/C22H10N4/c23-11-13-9-19-20(10-14(13)12-24)26-22-18-8-4-2-6-16(18)15-5-1-3-7-17(15)21(22)25-19/h1-10H

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)=122.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.35 g/mol  logS: -6.95718  SlogP: 4.83277  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.55368e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.10045  Sterimol/B3: 3.2696
  Sterimol/B4: 8.89479  Sterimol/L: 15.0183 
 
 Surface and Volume Properties
  Accessible surface: 555.71  Positive charged surface: 255.862  Negative charged surface: 277.706  Volume: 310.25
  Hydrophobic surface: 373.004  Hydrophilic surface: 182.706
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.