MMsINC Database Search


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

MMsINC code: MMs00181901

Type: Neutral
Formula: C₁₃H₉BrINO

SMILES:

Ic1ccc(NC(=O)c2ccccc2Br)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9774 kcal/mol

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

Topological Properties
Globularity: 0.0150562	Sterimol/B1: 2.33862	Sterimol/B2: 2.47567	Sterimol/B3: 3.07927
Sterimol/B4: 6.4612	Sterimol/L: 16.1155

Surface and Volume Properties
Accessible surface: 490.041	Positive charged surface: 174.149	Negative charged surface: 315.892	Volume: 258
Hydrophobic surface: 467.886	Hydrophilic surface: 22.155

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.