MMsINC Database Search


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MMsINC code: MMs00724877

Type: Neutral
Formula: C₂₀H₁₆BrNO

SMILES:

Brc1ccc(\N=C\c2ccccc2OCc2ccccc2)cc1

InChI:

InChI=1/C20H16BrNO/c21-18-10-12-19(13-11-18)22-14-17-8-4-5-9-20(17)23-15-16-6-2-1-3-7-16/h1-14H,15H2/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9318 kcal/mol

Physical Properties
Molecular Weight: 366.258 g/mol	logS: -6.21829	SlogP: 6.0451	Reactive groups: 0

Topological Properties
Globularity: 0.112948	Sterimol/B1: 2.12395	Sterimol/B2: 3.6096	Sterimol/B3: 3.71144
Sterimol/B4: 9.84222	Sterimol/L: 15.4937

Surface and Volume Properties
Accessible surface: 596.746	Positive charged surface: 298.985	Negative charged surface: 297.762	Volume: 327.75
Hydrophobic surface: 578.981	Hydrophilic surface: 17.765

Pharmacophoric Properties
Hydrogen bond donors: 0	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.