MMsINC Database Search


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

MMsINC code: MMs01082147

Type: Neutral
Formula: C₁₃H₈ClF₃N₂O

SMILES:

Clc1ncccc1C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C13H8ClF3N2O/c14-11-8(4-3-7-18-11)12(20)19-10-6-2-1-5-9(10)13(15,16)17/h1-7H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0936 kcal/mol

Physical Properties
Molecular Weight: 300.667 g/mol	logS: -4.19883	SlogP: 4.3176	Reactive groups: 0

Topological Properties
Globularity: 0.0235912	Sterimol/B1: 2.3119	Sterimol/B2: 3.13687	Sterimol/B3: 4.24863
Sterimol/B4: 5.35623	Sterimol/L: 14.1613

Surface and Volume Properties
Accessible surface: 458.484	Positive charged surface: 184.633	Negative charged surface: 273.851	Volume: 235.625
Hydrophobic surface: 325.936	Hydrophilic surface: 132.548

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.