MMsINC Database Search


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MMsINC code: MMs03542913

Type: Neutral
Formula: C₁₃H₁₀BrNO₂

SMILES:

Brc1cc(C(=O)Nc2ccccc2)c(O)cc1

InChI:

InChI=1/C13H10BrNO2/c14-9-6-7-12(16)11(8-9)13(17)15-10-4-2-1-3-5-10/h1-8,16H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4386 kcal/mol

Physical Properties
Molecular Weight: 292.132 g/mol	logS: -4.08331	SlogP: 3.407	Reactive groups: 0

Topological Properties
Globularity: 0.0154968	Sterimol/B1: 2.44572	Sterimol/B2: 2.84654	Sterimol/B3: 4.12
Sterimol/B4: 5.48412	Sterimol/L: 14.2314

Surface and Volume Properties
Accessible surface: 465.136	Positive charged surface: 210.857	Negative charged surface: 254.28	Volume: 234
Hydrophobic surface: 389.235	Hydrophilic surface: 75.901

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.