MMsINC Database Search


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

MMsINC code: MMs02683788

Type: Neutral
Formula: C₉H₆INO₂

SMILES:

Ic1c2c([n+]([O-])cc1O)cccc2

InChI:

InChI=1/C9H6INO2/c10-9-6-3-1-2-4-7(6)11(13)5-8(9)12/h1-5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.62 kcal/mol

Physical Properties
Molecular Weight: 287.056 g/mol	logS: -2.93628	SlogP: 1.7834	Reactive groups: 0

Topological Properties
Globularity: 0.00629941	Sterimol/B1: 2.1801	Sterimol/B2: 2.5359	Sterimol/B3: 4.55839
Sterimol/B4: 5.79493	Sterimol/L: 10.4853

Surface and Volume Properties
Accessible surface: 366.664	Positive charged surface: 132.768	Negative charged surface: 228.361	Volume: 178
Hydrophobic surface: 286.882	Hydrophilic surface: 79.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.