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


CHEMDIV-ZINC06916649

 MMsINC code: MMs01061538
Type: Neutral
Formula: C21H14F3N3O
SMILES:   Fc1cc(NC(c2ccc(F)cc2)c2oc(nn2)-c2ccccc2)ccc1F
InChI:   InChI=1/C21H14F3N3O/c22-15-8-6-13(7-9-15)19(25-16-10-11-17(23)18(24)12-16)21-27-26-20(28-21)14-4-2-1-3-5-14/h1-12,19,25H/t19-/m0/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)=101.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.357 g/mol  logS: -7.40093  SlogP: 5.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12466  Sterimol/B1: 3.69141  Sterimol/B2: 4.04272  Sterimol/B3: 4.20555
  Sterimol/B4: 7.52855  Sterimol/L: 17.2476 
 
 Surface and Volume Properties
  Accessible surface: 624.715  Positive charged surface: 290.396  Negative charged surface: 334.319  Volume: 332.875
  Hydrophobic surface: 558.5  Hydrophilic surface: 66.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.