MMsINC Database Search


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MMsINC code: MMs03089100

Type: Neutral
Formula: C₁₂H₉INO₂+

SMILES:

[I+](c1cnccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C12H8INO2/c15-12(16)10-6-7-14-8-11(10)13-9-4-2-1-3-5-9/h1-8H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1043 kcal/mol

Physical Properties
Molecular Weight: 326.113 g/mol	logS: -2.78114	SlogP: -1.0918	Reactive groups: 0

Topological Properties
Globularity: 0.0778996	Sterimol/B1: 2.22947	Sterimol/B2: 4.46101	Sterimol/B3: 4.79659
Sterimol/B4: 5.08619	Sterimol/L: 12.4837

Surface and Volume Properties
Accessible surface: 439.14	Positive charged surface: 249.104	Negative charged surface: 190.036	Volume: 223.625
Hydrophobic surface: 350.877	Hydrophilic surface: 88.263

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs03089101
PUBCHEM-ZINC04086540