MMsINC Database Search


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MMsINC code: MMs01086536

Type: Neutral
Formula: C₇H₄I₃NO

SMILES:

Ic1c(cc(I)cc1I)C(=O)N

InChI:

InChI=1/C7H4I3NO/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1132 kcal/mol

Physical Properties
Molecular Weight: 498.827 g/mol	logS: -4.61156	SlogP: 2.5993	Reactive groups: 0

Topological Properties
Globularity: 2.64311e-07	Sterimol/B1: 2.35856	Sterimol/B2: 2.35938	Sterimol/B3: 4.69716
Sterimol/B4: 6.71724	Sterimol/L: 10.7493

Surface and Volume Properties
Accessible surface: 404.252	Positive charged surface: 97.9678	Negative charged surface: 306.284	Volume: 211.125
Hydrophobic surface: 318.184	Hydrophilic surface: 86.068

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

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Ions/Tautomers related molecules: no related molecules available.