MMsINC Database Search


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

MMsINC code: MMs03011603

Type: Neutral
Formula: C₁₆H₉BrClFINO

SMILES:

Ic1cc(Cl)c2c(nccc2)c1OCc1ccc(Br)cc1F

InChI:

InChI=1/C16H9BrClFINO/c17-10-4-3-9(13(19)6-10)8-22-16-14(20)7-12(18)11-2-1-5-21-15(11)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.197 kcal/mol

Physical Properties
Molecular Weight: 492.513 g/mol	logS: -6.90288	SlogP: 6.2398	Reactive groups: 0

Topological Properties
Globularity: 0.07838	Sterimol/B1: 2.7267	Sterimol/B2: 3.89949	Sterimol/B3: 4.08305
Sterimol/B4: 8.31539	Sterimol/L: 16.5722

Surface and Volume Properties
Accessible surface: 576.503	Positive charged surface: 202.243	Negative charged surface: 368.724	Volume: 314.75
Hydrophobic surface: 561.357	Hydrophilic surface: 15.146

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.