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


CHEMBLOCK-ZINC04603087

 MMsINC code: MMs00561463
Type: Neutral
Formula: C20H10N8
SMILES:   n1nn(c2c1cccc2)-c1cc(C#N)c(cc1-n1nnc2c1cccc2)C#N
InChI:   InChI=1/C20H10N8/c21-11-13-9-19(27-17-7-3-1-5-15(17)23-25-27)20(10-14(13)12-22)28-18-8-4-2-6-16(18)24-26-28/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)=119.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.356 g/mol  logS: -5.06604  SlogP: 2.89777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487895  Sterimol/B1: 2.99299  Sterimol/B2: 3.14734  Sterimol/B3: 3.34421
  Sterimol/B4: 9.4086  Sterimol/L: 14.8743 
 
 Surface and Volume Properties
  Accessible surface: 578.839  Positive charged surface: 241.213  Negative charged surface: 337.625  Volume: 330.375
  Hydrophobic surface: 349.405  Hydrophilic surface: 229.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.