MMsINC Database Search


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MMsINC code: MMs02297418

Type: Neutral
Formula: C₁₀H₁₅INO+

SMILES:

IC(C(O)(C)C)C[n+]1ccccc1

InChI:

InChI=1/C10H15INO/c1-10(2,13)9(11)8-12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3/q+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4162 kcal/mol

Physical Properties
Molecular Weight: 292.14 g/mol	logS: -2.25651	SlogP: 2.2349	Reactive groups: 0

Topological Properties
Globularity: 0.118629	Sterimol/B1: 2.35899	Sterimol/B2: 2.9292	Sterimol/B3: 4.63879
Sterimol/B4: 4.859	Sterimol/L: 12.3261

Surface and Volume Properties
Accessible surface: 406.631	Positive charged surface: 240.087	Negative charged surface: 166.544	Volume: 214.125
Hydrophobic surface: 308.426	Hydrophilic surface: 98.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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: no related molecules available.