MMsINC Database Search


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

MMsINC code: MMs00591805

Type: Neutral
Formula: C₁₄H₉BrF₃NO

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C14H9BrF3NO/c15-10-7-5-9(6-8-10)13(20)19-12-4-2-1-3-11(12)14(16,17)18/h1-8H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4479 kcal/mol

Physical Properties
Molecular Weight: 344.13 g/mol	logS: -5.50181	SlogP: 5.0317	Reactive groups: 0

Topological Properties
Globularity: 0.0249589	Sterimol/B1: 2.53559	Sterimol/B2: 2.91494	Sterimol/B3: 3.48445
Sterimol/B4: 5.31919	Sterimol/L: 15.6303

Surface and Volume Properties
Accessible surface: 489.797	Positive charged surface: 160.779	Negative charged surface: 329.018	Volume: 253.125
Hydrophobic surface: 371.79	Hydrophilic surface: 118.007

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.