MMsINC Database Search


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MMsINC code: MMs00752641

Type: Neutral
Formula: C₁₃H₈INO

SMILES:

Ic1ccc(cc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C13H8INO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3122 kcal/mol

Physical Properties
Molecular Weight: 321.117 g/mol	logS: -5.69207	SlogP: 4.0994	Reactive groups: 0

Topological Properties
Globularity: 4.01501e-07	Sterimol/B1: 2.35603	Sterimol/B2: 2.35997	Sterimol/B3: 3.25691
Sterimol/B4: 4.65754	Sterimol/L: 15.5843

Surface and Volume Properties
Accessible surface: 456.654	Positive charged surface: 191.226	Negative charged surface: 265.428	Volume: 223.625
Hydrophobic surface: 416.487	Hydrophilic surface: 40.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.