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MMsINC code: MMs02414051

Type: Neutral
Formula: C₉H₁₁IN₂O₆

SMILES:

IC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5+,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7434 kcal/mol

Physical Properties
Molecular Weight: 370.099 g/mol	logS: -1.74547	SlogP: -1.6375	Reactive groups: 0

Topological Properties
Globularity: 0.0991549	Sterimol/B1: 3.10515	Sterimol/B2: 3.63859	Sterimol/B3: 4.95372
Sterimol/B4: 5.84261	Sterimol/L: 11.3885

Surface and Volume Properties
Accessible surface: 446.737	Positive charged surface: 231.929	Negative charged surface: 214.809	Volume: 227.625
Hydrophobic surface: 198.099	Hydrophilic surface: 248.638

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.