MMsINC Database Search


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

MMsINC code: MMs02118117

Type: Neutral
Formula: C₁₆H₁₅ClF₃N₃O₂

SMILES:

Clc1cc(cnc1Oc1c(nccc1N1CCOCC1)C)C(F)(F)F

InChI:

InChI=1/C16H15ClF3N3O2/c1-10-14(13(2-3-21-10)23-4-6-24-7-5-23)25-15-12(17)8-11(9-22-15)16(18,19)20/h2-3,8-9H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.658 kcal/mol

Physical Properties
Molecular Weight: 373.762 g/mol	logS: -3.28569	SlogP: 4.39762	Reactive groups: 0

Topological Properties
Globularity: 0.2139	Sterimol/B1: 2.26806	Sterimol/B2: 4.33706	Sterimol/B3: 4.71542
Sterimol/B4: 8.65344	Sterimol/L: 13.055

Surface and Volume Properties
Accessible surface: 553.433	Positive charged surface: 319.922	Negative charged surface: 233.511	Volume: 304.375
Hydrophobic surface: 413.546	Hydrophilic surface: 139.887

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.