MMsINC Database Search


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MMsINC code: MMs00179357

Type: Neutral
Formula: C₁₅H₁₃Br₂NO₂

SMILES:

Brc1cc(ccc1OCC)C(=O)Nc1ccc(Br)cc1

InChI:

InChI=1/C15H13Br2NO2/c1-2-20-14-8-3-10(9-13(14)17)15(19)18-12-6-4-11(16)5-7-12/h3-9H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9607 kcal/mol

Physical Properties
Molecular Weight: 399.082 g/mol	logS: -5.91324	SlogP: 4.8626	Reactive groups: 0

Topological Properties
Globularity: 0.0134759	Sterimol/B1: 2.65738	Sterimol/B2: 2.87695	Sterimol/B3: 3.75263
Sterimol/B4: 5.25736	Sterimol/L: 18.9761

Surface and Volume Properties
Accessible surface: 566.989	Positive charged surface: 240.769	Negative charged surface: 326.22	Volume: 298.25
Hydrophobic surface: 506.855	Hydrophilic surface: 60.134

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.