MMsINC Database Search


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

MMsINC code: MMs01110850

Type: Neutral
Formula: C₇H₅I₂NO

SMILES:

Ic1ccc(I)cc1C(=O)N

InChI:

InChI=1/C7H5I2NO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1386 kcal/mol

Physical Properties
Molecular Weight: 372.931 g/mol	logS: -3.62004	SlogP: 1.9947	Reactive groups: 0

Topological Properties
Globularity: 1.8588e-07	Sterimol/B1: 2.35771	Sterimol/B2: 2.35926	Sterimol/B3: 5.39102
Sterimol/B4: 5.73666	Sterimol/L: 9.8543

Surface and Volume Properties
Accessible surface: 373.276	Positive charged surface: 114.784	Negative charged surface: 258.492	Volume: 182.875
Hydrophobic surface: 287.82	Hydrophilic surface: 85.456

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.