MMsINC Database Search


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MMsINC code: MMs02217077

Type: Neutral
Formula: C₁₃H₁₀BrNO₂

SMILES:

Brc1ccc(NC(=O)c2ccccc2O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9909 kcal/mol

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

Topological Properties
Globularity: 0.0145033	Sterimol/B1: 2.29454	Sterimol/B2: 2.48064	Sterimol/B3: 2.76024
Sterimol/B4: 5.7073	Sterimol/L: 15.6951

Surface and Volume Properties
Accessible surface: 465.084	Positive charged surface: 210.341	Negative charged surface: 254.743	Volume: 234.625
Hydrophobic surface: 392.276	Hydrophilic surface: 72.808

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.