MMsINC Database Search


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MMsINC code: MMs00000505

Type: Ionized
Formula: C₉H₅INO₂-

SMILES:

Ic1cc2[nH]c(cc2cc1)C(=O)[O-]

InChI:

InChI=1/C9H6INO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3174 kcal/mol

Physical Properties
Molecular Weight: 286.048 g/mol	logS: -3.04907	SlogP: 1.136	Reactive groups: 0

Topological Properties
Globularity: 1.9887e-08	Sterimol/B1: 2.35742	Sterimol/B2: 2.35858	Sterimol/B3: 2.5713
Sterimol/B4: 5.43798	Sterimol/L: 12.6981

Surface and Volume Properties
Accessible surface: 379.48	Positive charged surface: 121.629	Negative charged surface: 251.74	Volume: 177.625
Hydrophobic surface: 260.107	Hydrophilic surface: 119.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00000504
ACDBLOCKS-ZINC02443762