MMsINC Database Search


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

MMsINC code: MMs03372237

Type: Neutral
Formula: C₁₃H₁₅ClF₃N₃O

SMILES:

Clc1cc(cnc1NC(=O)NC1CCCCC1)C(F)(F)F

InChI:

InChI=1/C13H15ClF3N3O/c14-10-6-8(13(15,16)17)7-18-11(10)20-12(21)19-9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1151 kcal/mol

Physical Properties
Molecular Weight: 321.73 g/mol	logS: -3.74329	SlogP: 4.5195	Reactive groups: 0

Topological Properties
Globularity: 0.0421228	Sterimol/B1: 3.01541	Sterimol/B2: 3.54235	Sterimol/B3: 4.26765
Sterimol/B4: 4.84241	Sterimol/L: 16.1363

Surface and Volume Properties
Accessible surface: 522.064	Positive charged surface: 285.541	Negative charged surface: 236.524	Volume: 261.875
Hydrophobic surface: 352.004	Hydrophilic surface: 170.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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.