MMsINC Database Search


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

MMsINC code: MMs01575981

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1cc(N\N=C\c2c(O)c(ncc2CO)C)ccc1

InChI:

InChI=1/C15H14F3N3O2/c1-9-14(23)13(10(8-22)6-19-9)7-20-21-12-4-2-3-11(5-12)15(16,17)18/h2-7,21-23H,8H2,1H3/b20-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3989 kcal/mol

Physical Properties
Molecular Weight: 325.29 g/mol	logS: -2.52778	SlogP: 3.63062	Reactive groups: 0

Topological Properties
Globularity: 0.0112593	Sterimol/B1: 1.969	Sterimol/B2: 2.56502	Sterimol/B3: 2.71114
Sterimol/B4: 8.49517	Sterimol/L: 15.893

Surface and Volume Properties
Accessible surface: 539.741	Positive charged surface: 309.446	Negative charged surface: 230.295	Volume: 275
Hydrophobic surface: 310.87	Hydrophilic surface: 228.871

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.