MMsINC Database Search


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MMsINC code: MMs00296994

Type: Neutral
Formula: C₁₃H₁₀BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8827 kcal/mol

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

Topological Properties
Globularity: 0.0135687	Sterimol/B1: 2.25034	Sterimol/B2: 2.47022	Sterimol/B3: 2.82645
Sterimol/B4: 5.04857	Sterimol/L: 16.328

Surface and Volume Properties
Accessible surface: 464.695	Positive charged surface: 205.931	Negative charged surface: 258.764	Volume: 232.375
Hydrophobic surface: 379.585	Hydrophilic surface: 85.11

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.