MMsINC Database Search


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MMsINC code: MMs03618268

Type: Neutral
Formula: C₁₅H₉BrF₃NO₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)C(F)(F)F)cc1

InChI:

InChI=1/C15H9BrF3NO2/c16-10-6-7-12(20-14(22)15(17,18)19)11(8-10)13(21)9-4-2-1-3-5-9/h1-8H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.947 kcal/mol

Physical Properties
Molecular Weight: 372.14 g/mol	logS: -5.83316	SlogP: 4.6008	Reactive groups: 0

Topological Properties
Globularity: 0.191948	Sterimol/B1: 3.02705	Sterimol/B2: 5.20954	Sterimol/B3: 5.34045
Sterimol/B4: 6.61227	Sterimol/L: 12.5363

Surface and Volume Properties
Accessible surface: 508.184	Positive charged surface: 162.957	Negative charged surface: 345.226	Volume: 274
Hydrophobic surface: 345.041	Hydrophilic surface: 163.143

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.