MMsINC Database Search


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MMsINC code: MMs00505915

Type: Neutral
Formula: C₁₃H₉BrINO

SMILES:

Ic1ccccc1NC(=O)c1ccccc1Br

InChI:

InChI=1/C13H9BrINO/c14-10-6-2-1-5-9(10)13(17)16-12-8-4-3-7-11(12)15/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9799 kcal/mol

Physical Properties
Molecular Weight: 402.029 g/mol	logS: -5.43678	SlogP: 4.306	Reactive groups: 0

Topological Properties
Globularity: 0.0126659	Sterimol/B1: 2.15029	Sterimol/B2: 3.44297	Sterimol/B3: 4.22135
Sterimol/B4: 6.45686	Sterimol/L: 14.2267

Surface and Volume Properties
Accessible surface: 479.886	Positive charged surface: 170.666	Negative charged surface: 309.22	Volume: 256.375
Hydrophobic surface: 464.048	Hydrophilic surface: 15.838

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