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MMsINC code: MMs03331800

Type: Neutral
Formula: C₁₀H₁₁BrN₂O₂

SMILES:

BrCC(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C10H11BrN2O2/c1-7(14)12-8-3-2-4-9(5-8)13-10(15)6-11/h2-5H,6H2,1H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5125 kcal/mol

Physical Properties
Molecular Weight: 271.114 g/mol	logS: -2.88995	SlogP: 1.9784	Reactive groups: 1

Topological Properties
Globularity: 0.0222482	Sterimol/B1: 2.50658	Sterimol/B2: 2.53231	Sterimol/B3: 3.01353
Sterimol/B4: 5.59949	Sterimol/L: 15.5998

Surface and Volume Properties
Accessible surface: 451.219	Positive charged surface: 232.999	Negative charged surface: 218.22	Volume: 213.375
Hydrophobic surface: 264.864	Hydrophilic surface: 186.355

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.