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


AURORAFEINCHEMIE-ZINC05544051

 MMsINC code: MMs00476129
Type: Tautomer
Formula: C22H15F3N4
SMILES:   FC(F)(F)c1cc(NC=2n3c(nc4c3cccc4)C(=C3C=2CCC3)C#N)ccc1
InChI:   InChI=1/C22H15F3N4/c23-22(24,25)13-5-3-6-14(11-13)27-20-16-8-4-7-15(16)17(12-26)21-28-18-9-1-2-10-19(18)29(20)21/h1-3,5-6,9-11,27H,4,7-8H2

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)=118.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.384 g/mol  logS: -6.5808  SlogP: 6.12198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11183  Sterimol/B1: 2.63855  Sterimol/B2: 2.78395  Sterimol/B3: 4.91323
  Sterimol/B4: 9.40098  Sterimol/L: 14.4307 
 
 Surface and Volume Properties
  Accessible surface: 597.037  Positive charged surface: 296.69  Negative charged surface: 300.347  Volume: 342.625
  Hydrophobic surface: 384.143  Hydrophilic surface: 212.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00476128
AURORAFEINCHEMIE-ZINC05544051