MMsINC Database Search


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MMsINC code: MMs00990451

Type: Neutral
Formula: C₂₁H₁₆BrN₃

SMILES:

Brc1cc2c(nc(nc2-c2ccccc2)Nc2ccccc2C)cc1

InChI:

InChI=1/C21H16BrN3/c1-14-7-5-6-10-18(14)23-21-24-19-12-11-16(22)13-17(19)20(25-21)15-8-3-2-4-9-15/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7916 kcal/mol

Physical Properties
Molecular Weight: 390.284 g/mol	logS: -8.00252	SlogP: 6.11132	Reactive groups: 0

Topological Properties
Globularity: 0.0403846	Sterimol/B1: 2.23382	Sterimol/B2: 2.29775	Sterimol/B3: 4.08133
Sterimol/B4: 9.1766	Sterimol/L: 15.8804

Surface and Volume Properties
Accessible surface: 614.202	Positive charged surface: 294.337	Negative charged surface: 311.783	Volume: 342
Hydrophobic surface: 567.568	Hydrophilic surface: 46.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.