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


IFLAB-ZINC00952481

 MMsINC code: MMs01981967
Type: Neutral
Formula: C22H19N5
SMILES:   n1n(c(NCc2ccccc2)c(C=C(C#N)C#N)c1C)-c1ccc(cc1)C
InChI:   InChI=1/C22H19N5/c1-16-8-10-20(11-9-16)27-22(25-15-18-6-4-3-5-7-18)21(17(2)26-27)12-19(13-23)14-24/h3-12,25H,15H2,1-2H3

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)=164.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.429 g/mol  logS: -5.44543  SlogP: 4.79821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11355  Sterimol/B1: 3.83332  Sterimol/B2: 4.18514  Sterimol/B3: 7.14524
  Sterimol/B4: 7.16424  Sterimol/L: 16.132 
 
 Surface and Volume Properties
  Accessible surface: 647.032  Positive charged surface: 336.007  Negative charged surface: 311.025  Volume: 357.625
  Hydrophobic surface: 495.458  Hydrophilic surface: 151.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.