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MMsINC code: MMs02562217

Type: Neutral
Formula: C₂₁H₁₆BrN₃O

SMILES:

Brc1cc2c(ncnc2Nc2ccc(OCc3ccccc3)cc2)cc1

InChI:

InChI=1/C21H16BrN3O/c22-16-6-11-20-19(12-16)21(24-14-23-20)25-17-7-9-18(10-8-17)26-13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7794 kcal/mol

Physical Properties
Molecular Weight: 406.283 g/mol	logS: -6.97467	SlogP: 5.9813	Reactive groups: 0

Topological Properties
Globularity: 0.0241662	Sterimol/B1: 3.22446	Sterimol/B2: 3.59616	Sterimol/B3: 4.52544
Sterimol/B4: 5.82868	Sterimol/L: 20.4539

Surface and Volume Properties
Accessible surface: 649.15	Positive charged surface: 327.935	Negative charged surface: 315.762	Volume: 350.125
Hydrophobic surface: 567.321	Hydrophilic surface: 81.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.