MMsINC Database Search


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MMsINC code: MMs00016778

Type: Ionized
Formula: C₇H₃I₃NO₂-

SMILES:

Ic1c(C(=O)[O-])c(I)cc(I)c1N

InChI:

InChI=1/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5743 kcal/mol

Physical Properties
Molecular Weight: 513.818 g/mol	logS: -4.31017	SlogP: 1.4461	Reactive groups: 0

Topological Properties
Globularity: 0.0361785	Sterimol/B1: 2.9465	Sterimol/B2: 2.94682	Sterimol/B3: 2.98809
Sterimol/B4: 7.28675	Sterimol/L: 10.6498

Surface and Volume Properties
Accessible surface: 417.991	Positive charged surface: 67.4062	Negative charged surface: 350.585	Volume: 219.5
Hydrophobic surface: 311.256	Hydrophilic surface: 106.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00016777
ACROSORGANICS-ZINC04235679