MMsINC Database Search


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MMsINC code: MMs01726847

Type: Neutral
Formula: C₁₂H₁₃I₃N₂O₃

SMILES:

Ic1c(N(C(=O)C)CC(C(O)=O)C)c(I)cc(I)c1N

InChI:

InChI=1/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.855 kcal/mol

Physical Properties
Molecular Weight: 613.959 g/mol	logS: -4.26331	SlogP: 3.1562	Reactive groups: 0

Topological Properties
Globularity: 0.227349	Sterimol/B1: 4.2221	Sterimol/B2: 4.24598	Sterimol/B3: 5.09917
Sterimol/B4: 5.55988	Sterimol/L: 13.1958

Surface and Volume Properties
Accessible surface: 527.592	Positive charged surface: 182.635	Negative charged surface: 344.956	Volume: 311.375
Hydrophobic surface: 362.841	Hydrophilic surface: 164.751

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.