MMsINC Database Search


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MMsINC code: MMs00024441

Type: Neutral
Formula: C₈H₄INO₂

SMILES:

Ic1cc2c(NC(=O)C2=O)cc1

InChI:

InChI=1/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9342 kcal/mol

Physical Properties
Molecular Weight: 273.029 g/mol	logS: -3.03224	SlogP: 1.426	Reactive groups: 0

Topological Properties
Globularity: 1.96792e-07	Sterimol/B1: 2.35785	Sterimol/B2: 2.35815	Sterimol/B3: 3.14323
Sterimol/B4: 5.09022	Sterimol/L: 11.8879

Surface and Volume Properties
Accessible surface: 354.207	Positive charged surface: 129.102	Negative charged surface: 225.105	Volume: 160.375
Hydrophobic surface: 221.049	Hydrophilic surface: 133.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.