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MMsINC code: MMs01822763

Type: Tautomer
Formula: C₂₁H₁₄BrF₂N₂+

SMILES:

Brc1cc(ccc1F)-c1[nH+]c(c([nH]1)-c1ccc(F)cc1)-c1ccccc1

InChI:

InChI=1/C21H13BrF2N2/c22-17-12-15(8-11-18(17)24)21-25-19(13-4-2-1-3-5-13)20(26-21)14-6-9-16(23)10-7-14/h1-12H,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2432 kcal/mol

Physical Properties
Molecular Weight: 412.257 g/mol	logS: -9.12108	SlogP: 5.8705	Reactive groups: 0

Topological Properties
Globularity: 0.0660324	Sterimol/B1: 2.64302	Sterimol/B2: 2.95894	Sterimol/B3: 4.02339
Sterimol/B4: 9.52742	Sterimol/L: 15.0215

Surface and Volume Properties
Accessible surface: 619.039	Positive charged surface: 288.502	Negative charged surface: 330.537	Volume: 342.625
Hydrophobic surface: 576.856	Hydrophilic surface: 42.183

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

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Parent related molecule:

MMs01822762
IBS-ZINC02280227