MMsINC Database Search


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

MMsINC code: MMs02544113

Type: Neutral
Formula: C₁₀H₆F₃NO

SMILES:

FC(F)(F)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C10H6F3NO/c11-10(12,13)7-5-9(15)14-8-4-2-1-3-6(7)8/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9038 kcal/mol

Physical Properties
Molecular Weight: 213.158 g/mol	logS: -3.30777	SlogP: 3.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0277876	Sterimol/B1: 2.48224	Sterimol/B2: 2.6366	Sterimol/B3: 2.63952
Sterimol/B4: 6.3335	Sterimol/L: 10.4233

Surface and Volume Properties
Accessible surface: 351.839	Positive charged surface: 135.522	Negative charged surface: 216.317	Volume: 168.25
Hydrophobic surface: 184.614	Hydrophilic surface: 167.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.