MMsINC Database Search


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

MMsINC code: MMs03109554

Type: Neutral
Formula: C₁₇H₁₄F₃N₅

SMILES:

FC(F)(F)c1ccccc1-c1ncnc(NCc2ncc(nc2)C)c1

InChI:

InChI=1/C17H14F3N5/c1-11-7-22-12(8-21-11)9-23-16-6-15(24-10-25-16)13-4-2-3-5-14(13)17(18,19)20/h2-8,10H,9H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9122 kcal/mol

Physical Properties
Molecular Weight: 345.328 g/mol	logS: -3.56512	SlogP: 4.45082	Reactive groups: 0

Topological Properties
Globularity: 0.025597	Sterimol/B1: 3.54057	Sterimol/B2: 3.61362	Sterimol/B3: 4.8727
Sterimol/B4: 5.79597	Sterimol/L: 17.6416

Surface and Volume Properties
Accessible surface: 565.896	Positive charged surface: 336.326	Negative charged surface: 224.409	Volume: 299.25
Hydrophobic surface: 380.912	Hydrophilic surface: 184.984

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.