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


IBS-ZINC02323675

 MMsINC code: MMs01832275
Type: Tautomer
Formula: C22H19FN6
SMILES:   Fc1ccc(-n2nc(c3c2nc(N)c(C#N)c3-c2ccc(N(C)C)cc2)C)cc1
InChI:   InChI=1/C22H19FN6/c1-13-19-20(14-4-8-16(9-5-14)28(2)3)18(12-24)21(25)26-22(19)29(27-13)17-10-6-15(23)7-11-17/h4-11H,1-3H3,(H2,25,26)

Download   format file 
Drug Similarity  |  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)=136.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.434 g/mol  logS: -6.70962  SlogP: 4.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505397  Sterimol/B1: 2.41018  Sterimol/B2: 3.48002  Sterimol/B3: 3.50254
  Sterimol/B4: 8.42736  Sterimol/L: 18.6634 
 
 Surface and Volume Properties
  Accessible surface: 633.766  Positive charged surface: 400.667  Negative charged surface: 227.533  Volume: 364.625
  Hydrophobic surface: 495.327  Hydrophilic surface: 138.439
 
 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:  
   
Parent related molecule:


MMs01832274
IBS-ZINC02323675