MMsINC Database Search


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MMsINC code: MMs00216507

Type: Ionized
Formula: C₁₆H₉INO₂-

SMILES:

Ic1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H10INO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8603 kcal/mol

Physical Properties
Molecular Weight: 374.157 g/mol	logS: -5.58997	SlogP: 2.8699	Reactive groups: 0

Topological Properties
Globularity: 0.0194072	Sterimol/B1: 2.52306	Sterimol/B2: 3.02036	Sterimol/B3: 3.61124
Sterimol/B4: 6.39896	Sterimol/L: 16.1389

Surface and Volume Properties
Accessible surface: 512.14	Positive charged surface: 187.029	Negative charged surface: 314.343	Volume: 268.375
Hydrophobic surface: 411.559	Hydrophilic surface: 100.581

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:

MMs00216506
ASINEX-ZINC00910843