MMsINC Database Search


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MMsINC code: MMs00603683

Type: Neutral
Formula: C₁₃H₉BrFNO

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1F

InChI:

InChI=1/C13H9BrFNO/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(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)=64.165 kcal/mol

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

Topological Properties
Globularity: 0.0106323	Sterimol/B1: 2.097	Sterimol/B2: 2.50839	Sterimol/B3: 2.77948
Sterimol/B4: 5.25995	Sterimol/L: 15.7189

Surface and Volume Properties
Accessible surface: 458.839	Positive charged surface: 184.712	Negative charged surface: 274.127	Volume: 230.75
Hydrophobic surface: 424.501	Hydrophilic surface: 34.338

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.