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MMsINC code: MMs02426106

Type: Neutral
Formula: C₉H₉IN₂O₆

SMILES:

IC1=CN(C2OC(C(O)=O)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H9IN2O6/c10-3-2-12(9(17)11-7(3)14)5-1-4(13)6(18-5)8(15)16/h2,4-6,13H,1H2,(H,15,16)(H,11,14,17)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9294 kcal/mol

Physical Properties
Molecular Weight: 368.083 g/mol	logS: -2.34816	SlogP: -0.516	Reactive groups: 0

Topological Properties
Globularity: 0.0787143	Sterimol/B1: 2.98043	Sterimol/B2: 3.66847	Sterimol/B3: 4.7464
Sterimol/B4: 5.18416	Sterimol/L: 13.1063

Surface and Volume Properties
Accessible surface: 444.489	Positive charged surface: 209.34	Negative charged surface: 235.149	Volume: 221
Hydrophobic surface: 203.633	Hydrophilic surface: 240.856

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02426107
NCID-ZINC04995427