MMsINC Database Search


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MMsINC code: MMs02697915

Type: Neutral
Formula: C₁₅H₁₅BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)COc1ccccc1C

InChI:

InChI=1/C15H15BrN2O2/c1-10-5-3-4-6-13(10)20-9-15(19)18-14-8-7-12(16)11(2)17-14/h3-8H,9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8823 kcal/mol

Physical Properties
Molecular Weight: 335.201 g/mol	logS: -4.04906	SlogP: 3.47844	Reactive groups: 0

Topological Properties
Globularity: 0.00819606	Sterimol/B1: 2.12481	Sterimol/B2: 2.49236	Sterimol/B3: 2.51639
Sterimol/B4: 6.85391	Sterimol/L: 17.7444

Surface and Volume Properties
Accessible surface: 547.278	Positive charged surface: 295.239	Negative charged surface: 252.039	Volume: 282.5
Hydrophobic surface: 486.385	Hydrophilic surface: 60.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.