MMsINC Database Search


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MMsINC code: MMs02461829

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)=20.9923 kcal/mol

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

Topological Properties
Globularity: 0.0752876	Sterimol/B1: 3.25657	Sterimol/B2: 3.51165	Sterimol/B3: 4.96204
Sterimol/B4: 6.10727	Sterimol/L: 15.952

Surface and Volume Properties
Accessible surface: 568.549	Positive charged surface: 341.523	Negative charged surface: 227.026	Volume: 288.75
Hydrophobic surface: 314.449	Hydrophilic surface: 254.1

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.