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


CHEMBRIDGE-ZINC00197231

 MMsINC code: MMs00594868
Type: Neutral
Formula: C20H16N4O2
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(O)ccc1)C)-c1ccccc1
InChI:   InChI=1/C20H16N4O2/c1-12-17-18(13-6-5-9-15(25)10-13)16(11-21)19(22)26-20(17)24(23-12)14-7-3-2-4-8-14/h2-10,18,25H,22H2,1H3/t18-/m1/s1

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)=92.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -4.70406  SlogP: 3.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157489  Sterimol/B1: 2.33917  Sterimol/B2: 2.93032  Sterimol/B3: 6.0187
  Sterimol/B4: 8.43444  Sterimol/L: 15.9612 
 
 Surface and Volume Properties
  Accessible surface: 579.943  Positive charged surface: 322.836  Negative charged surface: 257.106  Volume: 324.125
  Hydrophobic surface: 399.306  Hydrophilic surface: 180.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.