MMsINC Database Search


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MMsINC code: MMs01726858

Type: Neutral
Formula: C₉H₅I₂NO

SMILES:

Ic1cc(I)c2c(nccc2)c1O

InChI:

InChI=1/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4135 kcal/mol

Physical Properties
Molecular Weight: 396.953 g/mol	logS: -3.59451	SlogP: 3.1496	Reactive groups: 0

Topological Properties
Globularity: 0.00680735	Sterimol/B1: 2.48013	Sterimol/B2: 2.51427	Sterimol/B3: 4.12532
Sterimol/B4: 6.03899	Sterimol/L: 11.8884

Surface and Volume Properties
Accessible surface: 406.806	Positive charged surface: 143.3	Negative charged surface: 257.971	Volume: 201.875
Hydrophobic surface: 346.768	Hydrophilic surface: 60.038

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

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Ions/Tautomers related molecules: no related molecules available.