MMsINC Database Search


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

MMsINC code: MMs02472751

Type: Neutral
Formula: C₁₃H₉I₂NO

SMILES:

Ic1cc(I)ccc1NC(=O)c1ccccc1

InChI:

InChI=1/C13H9I2NO/c14-10-6-7-12(11(15)8-10)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3286 kcal/mol

Physical Properties
Molecular Weight: 449.029 g/mol	logS: -5.33791	SlogP: 4.1481	Reactive groups: 0

Topological Properties
Globularity: 0.0150602	Sterimol/B1: 2.5568	Sterimol/B2: 3.04093	Sterimol/B3: 3.98068
Sterimol/B4: 5.29304	Sterimol/L: 16.1157

Surface and Volume Properties
Accessible surface: 500.161	Positive charged surface: 164.175	Negative charged surface: 335.987	Volume: 262.25
Hydrophobic surface: 468.966	Hydrophilic surface: 31.195

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.