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


ASINEX-ZINC00866439

 MMsINC code: MMs00199804
Type: Neutral
Formula: C20H18F3N5O2
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(OC)cc1)C(=O)Nc1ncccc1
InChI:   InChI=1/C20H18F3N5O2/c1-30-13-7-5-12(6-8-13)14-10-16(20(21,22)23)28-18(25-14)11-15(27-28)19(29)26-17-4-2-3-9-24-17/h2-9,11,14,16,25H,10H2,1H3,(H,24,26,29)/t14-,16-/m1/s1

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)=109.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.391 g/mol  logS: -4.25056  SlogP: 4.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10962  Sterimol/B1: 2.44543  Sterimol/B2: 3.99589  Sterimol/B3: 4.89789
  Sterimol/B4: 9.68659  Sterimol/L: 17.7475 
 
 Surface and Volume Properties
  Accessible surface: 653.729  Positive charged surface: 393.329  Negative charged surface: 260.4  Volume: 353.75
  Hydrophobic surface: 451.081  Hydrophilic surface: 202.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.