MMsINC Database Search


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

MMsINC code: MMs01679679

Type: Neutral
Formula: C₁₉H₁₃F₃N₂

SMILES:

FC(F)(F)c1cc(nc2n(c3c(c12)cccc3)C)-c1ccccc1

InChI:

InChI=1/C19H13F3N2/c1-24-16-10-6-5-9-13(16)17-14(19(20,21)22)11-15(23-18(17)24)12-7-3-2-4-8-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2703 kcal/mol

Physical Properties
Molecular Weight: 326.321 g/mol	logS: -7.31868	SlogP: 6.083	Reactive groups: 0

Topological Properties
Globularity: 0.00875151	Sterimol/B1: 1.969	Sterimol/B2: 2.63417	Sterimol/B3: 2.64213
Sterimol/B4: 8.59333	Sterimol/L: 16.0073

Surface and Volume Properties
Accessible surface: 522.819	Positive charged surface: 248.19	Negative charged surface: 259.503	Volume: 292.25
Hydrophobic surface: 424.199	Hydrophilic surface: 98.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.