MMsINC Database Search


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MMsINC code: MMs02788212

Type: Ionized
Formula: C₁₄H₉INO₃-

SMILES:

Ic1cc(C(=O)[O-])c(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C14H10INO3/c15-10-6-7-12(11(8-10)14(18)19)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2217 kcal/mol

Physical Properties
Molecular Weight: 366.134 g/mol	logS: -4.57624	SlogP: 1.907	Reactive groups: 0

Topological Properties
Globularity: 0.0157412	Sterimol/B1: 2.53145	Sterimol/B2: 2.64972	Sterimol/B3: 4.37586
Sterimol/B4: 4.73056	Sterimol/L: 16.1765

Surface and Volume Properties
Accessible surface: 494.969	Positive charged surface: 188.595	Negative charged surface: 306.374	Volume: 256.75
Hydrophobic surface: 388.93	Hydrophilic surface: 106.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02788211
PUBCHEM-ZINC01208620