MMsINC Database Search


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MMsINC code: MMs00109779

Type: Neutral
Formula: C₁₃H₉BrFNO

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1F

InChI:

InChI=1/C13H9BrFNO/c14-10-5-3-4-9(8-10)13(17)16-12-7-2-1-6-11(12)15/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9106 kcal/mol

Physical Properties
Molecular Weight: 294.123 g/mol	logS: -4.74024	SlogP: 3.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0115394	Sterimol/B1: 2.43443	Sterimol/B2: 2.59	Sterimol/B3: 2.789
Sterimol/B4: 6.31659	Sterimol/L: 14.2486

Surface and Volume Properties
Accessible surface: 458.767	Positive charged surface: 184.835	Negative charged surface: 273.933	Volume: 230.75
Hydrophobic surface: 424.43	Hydrophilic surface: 34.337

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

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Ions/Tautomers related molecules: no related molecules available.