MMsINC Database Search


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

MMsINC code: MMs01217216

Type: Neutral
Formula: C₁₄H₁₄F₃N₃O

SMILES:

FC(F)(F)c1n(ncc1C(=O)NCC)-c1cc(ccc1)C

InChI:

InChI=1/C14H14F3N3O/c1-3-18-13(21)11-8-19-20(12(11)14(15,16)17)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1869 kcal/mol

Physical Properties
Molecular Weight: 297.28 g/mol	logS: -3.69552	SlogP: 3.26072	Reactive groups: 0

Topological Properties
Globularity: 0.0249349	Sterimol/B1: 2.61121	Sterimol/B2: 3.10643	Sterimol/B3: 3.34
Sterimol/B4: 5.22696	Sterimol/L: 16.5365

Surface and Volume Properties
Accessible surface: 503.939	Positive charged surface: 280.544	Negative charged surface: 223.395	Volume: 257
Hydrophobic surface: 351.387	Hydrophilic surface: 152.552

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.