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MMsINC code: MMs00545095

Type: Ionized
Formula: C₁₈H₁₄BrN₂O₃-

SMILES:

Brc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C18H15BrN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1493 kcal/mol

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

Topological Properties
Globularity: 0.234446	Sterimol/B1: 2.2571	Sterimol/B2: 3.48518	Sterimol/B3: 5.76233
Sterimol/B4: 9.11563	Sterimol/L: 14.0143

Surface and Volume Properties
Accessible surface: 560.972	Positive charged surface: 253.565	Negative charged surface: 304.93	Volume: 317.875
Hydrophobic surface: 408.797	Hydrophilic surface: 152.175

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:

MMs00545094
CHEMBLOCK-ZINC04171960