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NCID-ZINC01760332

MMsINC code: MMs02366890

Type: Neutral
Formula: C₇H₆INO₂

SMILES:

Ic1cc(ccc1N)C(O)=O

InChI:

InChI=1/C7H6INO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8084 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 263.034 g/mol	logS: -2.06668	SlogP: 1.5716	Reactive groups: 0

Topological Properties
Globularity: 1.47337e-07	Sterimol/B1: 2.35583	Sterimol/B2: 2.36017	Sterimol/B3: 2.44108
Sterimol/B4: 6.67763	Sterimol/L: 10.5656

Surface and Volume Properties
Accessible surface: 346.518	Positive charged surface: 150.881	Negative charged surface: 195.636	Volume: 160.5
Hydrophobic surface: 201.897	Hydrophilic surface: 144.621

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02366891
NCID-ZINC01760332