MMsINC Database Search


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MMsINC code: MMs00125386

Type: Neutral
Formula: C₆H₇INO+

SMILES:

Ic1[n+](cccc1O)C

InChI:

InChI=1/C6H6INO/c1-8-4-2-3-5(9)6(8)7/h2-4H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1381 kcal/mol

Physical Properties
Molecular Weight: 236.032 g/mol	logS: -0.93719	SlogP: 1.1805	Reactive groups: 0

Topological Properties
Globularity: 0.0376692	Sterimol/B1: 2.16267	Sterimol/B2: 2.55333	Sterimol/B3: 4.44604
Sterimol/B4: 5.00515	Sterimol/L: 8.64553

Surface and Volume Properties
Accessible surface: 322.735	Positive charged surface: 185.717	Negative charged surface: 137.018	Volume: 144.75
Hydrophobic surface: 233.703	Hydrophilic surface: 89.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules: no related molecules available.