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


CHEMSTAR-ZINC04181740

 MMsINC code: MMs01110774
Type: Neutral
Formula: C20H11ClF4N4O2
SMILES:   Clc1c2n(nc1C(=O)Nc1cc(O)ccc1)C(=CC(=N2)c1ccc(F)cc1)C(F)(F)F
InChI:   InChI=1/C20H11ClF4N4O2/c21-16-17(19(31)26-12-2-1-3-13(30)8-12)28-29-15(20(23,24)25)9-14(27-18(16)29)10-4-6-11(22)7-5-10/h1-9,30H,(H,26,31)

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)=104.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.779 g/mol  logS: -6.84316  SlogP: 5.591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00861658  Sterimol/B1: 2.097  Sterimol/B2: 3.67096  Sterimol/B3: 4.63295
  Sterimol/B4: 5.77536  Sterimol/L: 20.2641 
 
 Surface and Volume Properties
  Accessible surface: 655.074  Positive charged surface: 258.024  Negative charged surface: 397.05  Volume: 348.75
  Hydrophobic surface: 438.447  Hydrophilic surface: 216.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.