MMsINC Database Search


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MMsINC code: MMs00606124

Type: Neutral
Formula: C₁₄H₁₀BrF₂NO₂

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C14H10BrF2NO2/c1-20-13-5-2-8(6-10(13)15)14(19)18-12-4-3-9(16)7-11(12)17/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9835 kcal/mol

Physical Properties
Molecular Weight: 342.139 g/mol	logS: -5.0856	SlogP: 3.9882	Reactive groups: 0

Topological Properties
Globularity: 0.013619	Sterimol/B1: 2.47906	Sterimol/B2: 3.02706	Sterimol/B3: 3.44807
Sterimol/B4: 5.70287	Sterimol/L: 16.6793

Surface and Volume Properties
Accessible surface: 506.829	Positive charged surface: 237.318	Negative charged surface: 269.511	Volume: 257.25
Hydrophobic surface: 468.555	Hydrophilic surface: 38.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.