MMsINC Database Search


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MMsINC code: MMs02706555

Type: Neutral
Formula: C₁₄H₁₂BrNO₂

SMILES:

Brc1cc(NC(=O)c2ccccc2)ccc1OC

InChI:

InChI=1/C14H12BrNO2/c1-18-13-8-7-11(9-12(13)15)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2692 kcal/mol

Physical Properties
Molecular Weight: 306.159 g/mol	logS: -4.49564	SlogP: 3.71	Reactive groups: 0

Topological Properties
Globularity: 0.0162652	Sterimol/B1: 2.50572	Sterimol/B2: 3.39896	Sterimol/B3: 3.48133
Sterimol/B4: 5.5996	Sterimol/L: 16.4064

Surface and Volume Properties
Accessible surface: 492.963	Positive charged surface: 255.573	Negative charged surface: 237.391	Volume: 252.375
Hydrophobic surface: 452.38	Hydrophilic surface: 40.583

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.