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MMsINC code: MMs00740536

Type: Neutral
Formula: C₂₂H₁₄Br₂N₂O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9491 kcal/mol

Physical Properties
Molecular Weight: 498.174 g/mol	logS: -9.6153	SlogP: 6.6339	Reactive groups: 0

Topological Properties
Globularity: 0.0307828	Sterimol/B1: 2.97771	Sterimol/B2: 3.37541	Sterimol/B3: 5.18398
Sterimol/B4: 7.78637	Sterimol/L: 17.875

Surface and Volume Properties
Accessible surface: 672.601	Positive charged surface: 277.885	Negative charged surface: 394.716	Volume: 384.25
Hydrophobic surface: 556.693	Hydrophilic surface: 115.908

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00740537
CHEMBRIDGE-ZINC02908735