MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02123652

Type: Neutral
Formula: C₂₁H₁₃F₃N₂O₂

SMILES:

FC(F)(F)Oc1cc(Oc2nc(nc3c2cccc3)-c2ccccc2)ccc1

InChI:

InChI=1/C21H13F3N2O2/c22-21(23,24)28-16-10-6-9-15(13-16)27-20-17-11-4-5-12-18(17)25-19(26-20)14-7-2-1-3-8-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.5 kcal/mol

Physical Properties
Molecular Weight: 382.341 g/mol	logS: -8.10338	SlogP: 6.4076	Reactive groups: 0

Topological Properties
Globularity: 0.010292	Sterimol/B1: 2.46792	Sterimol/B2: 2.56358	Sterimol/B3: 2.75689
Sterimol/B4: 11.6009	Sterimol/L: 15.7717

Surface and Volume Properties
Accessible surface: 589.799	Positive charged surface: 252.521	Negative charged surface: 326.68	Volume: 327.875
Hydrophobic surface: 439.996	Hydrophilic surface: 149.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.