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MMsINC code: MMs00740537

Type: Ionized
Formula: C₂₂H₁₃Br₂N₂O₂-

SMILES:

Brc1ccc(cc1)-c1nc([nH]c1-c1ccc(Br)cc1)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C22H14Br2N2O2/c23-17-9-5-13(6-10-17)19-20(14-7-11-18(24)12-8-14)26-21(25-19)15-1-3-16(4-2-15)22(27)28/h1-12H,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4769 kcal/mol

Physical Properties
Molecular Weight: 497.166 g/mol	logS: -9.87575	SlogP: 5.2992	Reactive groups: 0

Topological Properties
Globularity: 0.0397601	Sterimol/B1: 2.99592	Sterimol/B2: 3.54137	Sterimol/B3: 5.88172
Sterimol/B4: 7.95671	Sterimol/L: 17.2022

Surface and Volume Properties
Accessible surface: 676.891	Positive charged surface: 251.631	Negative charged surface: 425.261	Volume: 383.375
Hydrophobic surface: 570.099	Hydrophilic surface: 106.792

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00740536
CHEMBRIDGE-ZINC02908735