MMsINC Database Search


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MMsINC code: MMs02550963

Type: Neutral
Formula: C₉H₆INO₂

SMILES:

Ic1c2c([nH]c1C(O)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4232 kcal/mol

Physical Properties
Molecular Weight: 287.056 g/mol	logS: -2.78862	SlogP: 2.4707	Reactive groups: 0

Topological Properties
Globularity: 1.54488e-07	Sterimol/B1: 2.35799	Sterimol/B2: 2.35801	Sterimol/B3: 4.60252
Sterimol/B4: 4.94848	Sterimol/L: 11.443

Surface and Volume Properties
Accessible surface: 375.446	Positive charged surface: 154.504	Negative charged surface: 215.378	Volume: 177.375
Hydrophobic surface: 258.83	Hydrophilic surface: 116.616

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

MMs02550964
OAKWOOD-ZINC04290326