MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00186254

Type: Neutral
Formula: C₁₃H₉BrINO

SMILES:

Ic1ccccc1C(=O)Nc1cc(Br)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9691 kcal/mol

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

Topological Properties
Globularity: 0.0204591	Sterimol/B1: 2.50167	Sterimol/B2: 2.79756	Sterimol/B3: 3.67142
Sterimol/B4: 6.74311	Sterimol/L: 14.2449

Surface and Volume Properties
Accessible surface: 489.193	Positive charged surface: 175.489	Negative charged surface: 313.704	Volume: 256.125
Hydrophobic surface: 466.446	Hydrophilic surface: 22.747

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.