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MMsINC code: MMs02403571

Type: Neutral
Formula: C₁₈H₁₉I₂N₃O₂

SMILES:

ICCN(CCI)c1cc(C)c(N=Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C18H19I2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3932 kcal/mol

Physical Properties
Molecular Weight: 563.177 g/mol	logS: -6.9515	SlogP: 5.78502	Reactive groups: 1

Topological Properties
Globularity: 0.0296631	Sterimol/B1: 2.31164	Sterimol/B2: 2.79303	Sterimol/B3: 3.79715
Sterimol/B4: 9.75195	Sterimol/L: 17.9879

Surface and Volume Properties
Accessible surface: 678.841	Positive charged surface: 305.871	Negative charged surface: 372.97	Volume: 376.875
Hydrophobic surface: 584.873	Hydrophilic surface: 93.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02403572
NCID-ZINC04773914