MMsINC Database Search


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MMsINC code: MMs00756487

Type: Neutral
Formula: C₁₅H₁₁I₂NO

SMILES:

Ic1cc2c3cc(I)ccc3n(c2cc1)COC=C

InChI:

InChI=1/C15H11I2NO/c1-2-19-9-18-14-5-3-10(16)7-12(14)13-8-11(17)4-6-15(13)18/h2-8H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.571 kcal/mol

Physical Properties
Molecular Weight: 475.067 g/mol	logS: -5.38785	SlogP: 5.3877	Reactive groups: 1

Topological Properties
Globularity: 0.0746266	Sterimol/B1: 2.47905	Sterimol/B2: 4.14492	Sterimol/B3: 6.81614
Sterimol/B4: 6.85564	Sterimol/L: 13.4905

Surface and Volume Properties
Accessible surface: 551.594	Positive charged surface: 180.408	Negative charged surface: 359.808	Volume: 292.625
Hydrophobic surface: 498.362	Hydrophilic surface: 53.232

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.