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MMsINC code: MMs03231099

Type: Ionized
Formula: C₁₈H₁₄BrN₂O₃-

SMILES:

Brc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C18H15BrN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0784 kcal/mol

Physical Properties
Molecular Weight: 386.225 g/mol	logS: -4.99696	SlogP: 2.02137	Reactive groups: 0

Topological Properties
Globularity: 0.0702692	Sterimol/B1: 4.03099	Sterimol/B2: 4.54453	Sterimol/B3: 4.6319
Sterimol/B4: 5.30939	Sterimol/L: 16.9564

Surface and Volume Properties
Accessible surface: 566.558	Positive charged surface: 255.862	Negative charged surface: 306.846	Volume: 318.5
Hydrophobic surface: 436.979	Hydrophilic surface: 129.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03231098
PUBCHEM-ZINC05280396