MMsINC Database Search


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

MMsINC code: MMs00704381

Type: Neutral
Formula: C₁₅H₉BrFNO₂

SMILES:

Brc1cc2c(N(Cc3ccc(F)cc3)C(=O)C2=O)cc1

InChI:

InChI=1/C15H9BrFNO2/c16-10-3-6-13-12(7-10)14(19)15(20)18(13)8-9-1-4-11(17)5-2-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6624 kcal/mol

Physical Properties
Molecular Weight: 334.144 g/mol	logS: -5.088	SlogP: 3.5841	Reactive groups: 0

Topological Properties
Globularity: 0.129019	Sterimol/B1: 3.38231	Sterimol/B2: 3.64587	Sterimol/B3: 4.03639
Sterimol/B4: 5.25679	Sterimol/L: 13.788

Surface and Volume Properties
Accessible surface: 478.623	Positive charged surface: 188.361	Negative charged surface: 290.262	Volume: 256.125
Hydrophobic surface: 381.209	Hydrophilic surface: 97.414

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.