MMsINC Database Search


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MMsINC code: MMs02461830

Type: Neutral
Formula: C₁₂H₁₆IN₃O₆

SMILES:

ICC(=O)NCC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C12H16IN3O6/c13-2-9(19)14-3-6-4-16(12(21)15-11(6)20)10-1-7(18)8(5-17)22-10/h4,7-8,10,17-18H,1-3,5H2,(H,14,19)(H,15,20,21)/t7-,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7744 kcal/mol

Physical Properties
Molecular Weight: 425.179 g/mol	logS: -2.26639	SlogP: -1.5585	Reactive groups: 1

Topological Properties
Globularity: 0.137401	Sterimol/B1: 2.52936	Sterimol/B2: 4.31305	Sterimol/B3: 4.75392
Sterimol/B4: 6.17021	Sterimol/L: 14.5888

Surface and Volume Properties
Accessible surface: 560.033	Positive charged surface: 327.18	Negative charged surface: 232.854	Volume: 286.375
Hydrophobic surface: 297.941	Hydrophilic surface: 262.092

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: no related molecules available.