MMsINC Database Search


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MMsINC code: MMs00024274

Type: Neutral
Formula: C₉H₆I₃NO₃

SMILES:

Ic1c(C(O)=O)c(I)cc(I)c1NC(=O)C

InChI:

InChI=1/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3782 kcal/mol

Physical Properties
Molecular Weight: 556.863 g/mol	logS: -4.53829	SlogP: 3.157	Reactive groups: 0

Topological Properties
Globularity: 0.0664634	Sterimol/B1: 3.117	Sterimol/B2: 3.33828	Sterimol/B3: 4.15007
Sterimol/B4: 6.34415	Sterimol/L: 12.5924

Surface and Volume Properties
Accessible surface: 469.812	Positive charged surface: 126.626	Negative charged surface: 343.186	Volume: 254.75
Hydrophobic surface: 357.795	Hydrophilic surface: 112.017

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00024275
ALFAAESAR-ZINC03830175