MMsINC Database Search


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

MMsINC code: MMs01395251

Type: Neutral
Formula: C₁₆H₁₀ClF₃N₂O₂

SMILES:

Clc1ccc(NC(=O)COc2ccccc2C#N)cc1C(F)(F)F

InChI:

InChI=1/C16H10ClF3N2O2/c17-13-6-5-11(7-12(13)16(18,19)20)22-15(23)9-24-14-4-2-1-3-10(14)8-21/h1-7H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5497 kcal/mol

Physical Properties
Molecular Weight: 354.715 g/mol	logS: -5.57346	SlogP: 4.55948	Reactive groups: 0

Topological Properties
Globularity: 0.0197876	Sterimol/B1: 2.88168	Sterimol/B2: 3.25256	Sterimol/B3: 3.41957
Sterimol/B4: 6.11004	Sterimol/L: 17.3633

Surface and Volume Properties
Accessible surface: 565.886	Positive charged surface: 233.882	Negative charged surface: 332.004	Volume: 287.375
Hydrophobic surface: 347.223	Hydrophilic surface: 218.663

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.