MMsINC Database Search


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

MMsINC code: MMs01674232

Type: Neutral
Formula: C₁₆H₁₀F₂N₂O

SMILES:

Fc1ccc(F)cc1NC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H10F2N2O/c17-11-6-7-12(18)15(9-11)20-16(21)14-8-5-10-3-1-2-4-13(10)19-14/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4924 kcal/mol

Physical Properties
Molecular Weight: 284.265 g/mol	logS: -4.68629	SlogP: 3.7653	Reactive groups: 0

Topological Properties
Globularity: 0.0112078	Sterimol/B1: 2.55361	Sterimol/B2: 2.62383	Sterimol/B3: 3.57689
Sterimol/B4: 4.9858	Sterimol/L: 16.1927

Surface and Volume Properties
Accessible surface: 490.646	Positive charged surface: 235.951	Negative charged surface: 249.159	Volume: 250.25
Hydrophobic surface: 432.459	Hydrophilic surface: 58.187

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.