MMsINC Database Search


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MMsINC code: MMs02196790

Type: Neutral
Formula: C₁₆H₁₀INO₃

SMILES:

Ic1cc(ccc1)C(=O)NC1=Cc2c(OC1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.642 kcal/mol

Physical Properties
Molecular Weight: 391.164 g/mol	logS: -5.76854	SlogP: 2.9811	Reactive groups: 0

Topological Properties
Globularity: 0.028304	Sterimol/B1: 2.29391	Sterimol/B2: 4.18038	Sterimol/B3: 4.31766
Sterimol/B4: 4.72956	Sterimol/L: 16.4196

Surface and Volume Properties
Accessible surface: 531.405	Positive charged surface: 216.026	Negative charged surface: 315.38	Volume: 279.125
Hydrophobic surface: 439.598	Hydrophilic surface: 91.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.