MMsINC Database Search


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MMsINC code: MMs02217337

Type: Neutral
Formula: C₁₃H₉Br₂NO₂

SMILES:

Brc1cc(Br)cc(C(=O)Nc2ccccc2)c1O

InChI:

InChI=1/C13H9Br2NO2/c14-8-6-10(12(17)11(15)7-8)13(18)16-9-4-2-1-3-5-9/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1557 kcal/mol

Physical Properties
Molecular Weight: 371.028 g/mol	logS: -5.1737	SlogP: 4.1695	Reactive groups: 0

Topological Properties
Globularity: 0.0158629	Sterimol/B1: 2.73765	Sterimol/B2: 2.84428	Sterimol/B3: 4.09558
Sterimol/B4: 5.63787	Sterimol/L: 14.6869

Surface and Volume Properties
Accessible surface: 499.023	Positive charged surface: 182.928	Negative charged surface: 316.095	Volume: 261.125
Hydrophobic surface: 432.246	Hydrophilic surface: 66.777

Pharmacophoric Properties
Hydrogen bond donors: 2	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.