MMsINC Database Search


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MMsINC code: MMs03008016

Type: Neutral
Formula: C₁₀H₆INO₃

SMILES:

Ic1cc2c(N(C(=O)C)C(=O)C2=O)cc1

InChI:

InChI=1/C10H6INO3/c1-5(13)12-8-3-2-6(11)4-7(8)9(14)10(12)15/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8879 kcal/mol

Physical Properties
Molecular Weight: 315.066 g/mol	logS: -3.32092	SlogP: 1.367	Reactive groups: 0

Topological Properties
Globularity: 0.011362	Sterimol/B1: 2.36031	Sterimol/B2: 2.51216	Sterimol/B3: 3.38987
Sterimol/B4: 5.48286	Sterimol/L: 13.1024

Surface and Volume Properties
Accessible surface: 405.788	Positive charged surface: 153.706	Negative charged surface: 252.082	Volume: 197.875
Hydrophobic surface: 282.42	Hydrophilic surface: 123.368

Pharmacophoric Properties
Hydrogen bond donors: 0	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.