MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01726880

Type: Neutral
Formula: C₁₂H₁₃I₃N₂O₂

SMILES:

Ic1c(CCC(O)=O)c(I)cc(I)c1\N=C\N(C)C

InChI:

InChI=1/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2609 kcal/mol

Physical Properties
Molecular Weight: 597.96 g/mol	logS: -4.35938	SlogP: 3.73897	Reactive groups: 0

Topological Properties
Globularity: 0.0746443	Sterimol/B1: 2.20855	Sterimol/B2: 3.33746	Sterimol/B3: 4.8639
Sterimol/B4: 6.74856	Sterimol/L: 14.7772

Surface and Volume Properties
Accessible surface: 567.274	Positive charged surface: 260.921	Negative charged surface: 306.352	Volume: 316.75
Hydrophobic surface: 469.122	Hydrophilic surface: 98.152

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01726881
FDA-ZINC03830962