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NCID-ZINC01721751

MMsINC code: MMs02346385

Type: Neutral
Formula: C₇H₆INO₂

SMILES:

Ic1cccc(C(O)=O)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6732 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: 0.00071924	Sterimol/B1: 2.32429	Sterimol/B2: 2.39172	Sterimol/B3: 2.50741
Sterimol/B4: 6.27214	Sterimol/L: 10.6189

Surface and Volume Properties
Accessible surface: 341.85	Positive charged surface: 148.787	Negative charged surface: 193.062	Volume: 157.375
Hydrophobic surface: 216.375	Hydrophilic surface: 125.475

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

MMs02346386
NCID-ZINC01721751