MMsINC Database Search


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

MMsINC code: MMs02612881

Type: Neutral
Formula: C₂₂H₁₄F₃N₃O

SMILES:

FC(F)(F)c1ccc(cc1)-c1nc(ncc1-c1ccncc1)-c1ccc(O)cc1

InChI:

InChI=1/C22H14F3N3O/c23-22(24,25)17-5-1-15(2-6-17)20-19(14-9-11-26-12-10-14)13-27-21(28-20)16-3-7-18(29)8-4-16/h1-13,29H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.813 kcal/mol

Physical Properties
Molecular Weight: 393.368 g/mol	logS: -7.23142	SlogP: 5.9085	Reactive groups: 0

Topological Properties
Globularity: 0.0368734	Sterimol/B1: 2.68281	Sterimol/B2: 3.49415	Sterimol/B3: 3.84525
Sterimol/B4: 7.9291	Sterimol/L: 16.3683

Surface and Volume Properties
Accessible surface: 608.687	Positive charged surface: 317.906	Negative charged surface: 278.119	Volume: 344.125
Hydrophobic surface: 412.898	Hydrophilic surface: 195.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.