MMsINC Database Search


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

MMsINC code: MMs02609437

Type: Neutral
Formula: C₁₈H₁₁F₆N₃O

SMILES:

FC(F)(F)c1nc2c(cc1C(=O)NCc1cc(ccc1)C(F)(F)F)cncc2

InChI:

InChI=1/C18H11F6N3O/c19-17(20,21)12-3-1-2-10(6-12)8-26-16(28)13-7-11-9-25-5-4-14(11)27-15(13)18(22,23)24/h1-7,9H,8H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2244 kcal/mol

Physical Properties
Molecular Weight: 399.294 g/mol	logS: -4.89533	SlogP: 5.4868	Reactive groups: 0

Topological Properties
Globularity: 0.100165	Sterimol/B1: 2.66617	Sterimol/B2: 3.68662	Sterimol/B3: 5.90781
Sterimol/B4: 6.35728	Sterimol/L: 16.2291

Surface and Volume Properties
Accessible surface: 587.493	Positive charged surface: 264.473	Negative charged surface: 317.052	Volume: 310.375
Hydrophobic surface: 327.89	Hydrophilic surface: 259.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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.