MMsINC Database Search


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MMsINC code: MMs00615277

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1cc(\C=N\c2ccc(OCC)cc2)c(OC)cc1

InChI:

InChI=1/C16H16BrNO2/c1-3-20-15-7-5-14(6-8-15)18-11-12-10-13(17)4-9-16(12)19-2/h4-11H,3H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3617 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -4.82798	SlogP: 4.607	Reactive groups: 0

Topological Properties
Globularity: 0.024184	Sterimol/B1: 2.81448	Sterimol/B2: 3.16386	Sterimol/B3: 5.24706
Sterimol/B4: 5.681	Sterimol/L: 17.1708

Surface and Volume Properties
Accessible surface: 565.984	Positive charged surface: 335.542	Negative charged surface: 230.442	Volume: 290.75
Hydrophobic surface: 520.214	Hydrophilic surface: 45.77

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

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Ions/Tautomers related molecules: no related molecules available.