MMsINC Database Search


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

MMsINC code: MMs01281202

Type: Neutral
Formula: C₂₁H₁₄F₅N₃

SMILES:

Fc1cc(F)ccc1-n1nc(c2c1nc(cc2C(F)(F)F)-c1ccccc1C)C

InChI:

InChI=1/C21H14F5N3/c1-11-5-3-4-6-14(11)17-10-15(21(24,25)26)19-12(2)28-29(20(19)27-17)18-8-7-13(22)9-16(18)23/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.42 kcal/mol

Physical Properties
Molecular Weight: 403.354 g/mol	logS: -8.19339	SlogP: 6.31284	Reactive groups: 0

Topological Properties
Globularity: 0.109397	Sterimol/B1: 2.32619	Sterimol/B2: 4.93862	Sterimol/B3: 5.14578
Sterimol/B4: 7.91664	Sterimol/L: 13.8346

Surface and Volume Properties
Accessible surface: 594.655	Positive charged surface: 258.248	Negative charged surface: 329.187	Volume: 336.875
Hydrophobic surface: 498.806	Hydrophilic surface: 95.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.