MMsINC Database Search


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MMsINC code: MMs03518784

Type: Neutral
Formula: C₁₆H₁₀INO₃

SMILES:

Ic1ccc(\N=C\C=2C(Oc3c(cccc3)C=2O)=O)cc1

InChI:

InChI=1/C16H10INO3/c17-10-5-7-11(8-6-10)18-9-13-15(19)12-3-1-2-4-14(12)21-16(13)20/h1-9,19H/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.342 kcal/mol

Physical Properties
Molecular Weight: 391.164 g/mol	logS: -5.39737	SlogP: 3.8818	Reactive groups: 0

Topological Properties
Globularity: 0.0175209	Sterimol/B1: 2.46657	Sterimol/B2: 2.95215	Sterimol/B3: 3.05624
Sterimol/B4: 5.01484	Sterimol/L: 18.3042

Surface and Volume Properties
Accessible surface: 531.468	Positive charged surface: 241.75	Negative charged surface: 289.718	Volume: 277.375
Hydrophobic surface: 432.013	Hydrophilic surface: 99.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.