MMsINC Database Search


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MMsINC code: MMs00823747

Type: Ionized
Formula: C₁₅H₁₃INO₂-

SMILES:

Ic1cc2c(nc3c(CCCCC3)c2C(=O)[O-])cc1

InChI:

InChI=1/C15H14INO2/c16-9-6-7-13-11(8-9)14(15(18)19)10-4-2-1-3-5-12(10)17-13/h6-8H,1-5H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0887 kcal/mol

Physical Properties
Molecular Weight: 366.178 g/mol	logS: -4.79882	SlogP: 2.47174	Reactive groups: 0

Topological Properties
Globularity: 0.0538524	Sterimol/B1: 3.08898	Sterimol/B2: 3.12476	Sterimol/B3: 3.25166
Sterimol/B4: 6.39942	Sterimol/L: 14.6572

Surface and Volume Properties
Accessible surface: 483.087	Positive charged surface: 224.681	Negative charged surface: 252.87	Volume: 264.25
Hydrophobic surface: 396.999	Hydrophilic surface: 86.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00823746
CHEMBRIDGE-ZINC04993939