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MMsINC code: MMs02403572

Type: Ionized
Formula: C₁₈H₁₈I₂N₃O₂-

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)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8079 kcal/mol

Physical Properties
Molecular Weight: 562.169 g/mol	logS: -7.21195	SlogP: 4.45032	Reactive groups: 1

Topological Properties
Globularity: 0.0451408	Sterimol/B1: 2.80157	Sterimol/B2: 3.16722	Sterimol/B3: 4.62788
Sterimol/B4: 8.68923	Sterimol/L: 17.5926

Surface and Volume Properties
Accessible surface: 670.236	Positive charged surface: 273.588	Negative charged surface: 396.648	Volume: 380.75
Hydrophobic surface: 590.486	Hydrophilic surface: 79.75

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02403571
NCID-ZINC04773914