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MMsINC code: MMs00185550

Type: Neutral
Formula: C₂₂H₁₆BrN₄+

SMILES:

Brc1ccc(cc1)-c1n[nH]c(c1-c1[nH+]c2c([nH]1)cccc2)-c1ccccc1

InChI:

InChI=1/C22H15BrN4/c23-16-12-10-15(11-13-16)21-19(20(26-27-21)14-6-2-1-3-7-14)22-24-17-8-4-5-9-18(17)25-22/h1-13H,(H,24,25)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0873 kcal/mol

Physical Properties
Molecular Weight: 416.302 g/mol	logS: -8.78264	SlogP: 5.4686	Reactive groups: 0

Topological Properties
Globularity: 0.092898	Sterimol/B1: 3.32065	Sterimol/B2: 3.73983	Sterimol/B3: 4.49679
Sterimol/B4: 8.08735	Sterimol/L: 17.0774

Surface and Volume Properties
Accessible surface: 637.004	Positive charged surface: 317.667	Negative charged surface: 319.337	Volume: 363.625
Hydrophobic surface: 549.469	Hydrophilic surface: 87.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules

MMs00185551
ASINEX-ZINC00831681