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PUBCHEM-ZINC06091394

MMsINC code: MMs03537397

Type: Neutral
Formula: C₆H₄INO₂

SMILES:

Ic1cc(cnc1)C(O)=O

InChI:

InChI=1/C6H4INO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.019 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 249.007 g/mol	logS: -1.08766	SlogP: 1.3844	Reactive groups: 0

Topological Properties
Globularity: 2.69154e-07	Sterimol/B1: 2.35791	Sterimol/B2: 2.35809	Sterimol/B3: 3.20526
Sterimol/B4: 4.56478	Sterimol/L: 10.9425

Surface and Volume Properties
Accessible surface: 327.291	Positive charged surface: 151.916	Negative charged surface: 175.375	Volume: 145.75
Hydrophobic surface: 215.663	Hydrophilic surface: 111.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03537398
PUBCHEM-ZINC06091394