MMsINC Database Search


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MMsINC code: MMs01228961

Type: Neutral
Formula: C₁₃H₁₀INO₂

SMILES:

Ic1ccccc1C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C13H10INO2/c14-12-4-2-1-3-11(12)13(17)15-9-5-7-10(16)8-6-9/h1-8,16H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9429 kcal/mol

Physical Properties
Molecular Weight: 339.132 g/mol	logS: -3.98444	SlogP: 3.2491	Reactive groups: 0

Topological Properties
Globularity: 0.0148177	Sterimol/B1: 2.26175	Sterimol/B2: 2.47644	Sterimol/B3: 3.32381
Sterimol/B4: 6.84465	Sterimol/L: 14.8439

Surface and Volume Properties
Accessible surface: 463.748	Positive charged surface: 217.241	Negative charged surface: 246.507	Volume: 236.75
Hydrophobic surface: 390.699	Hydrophilic surface: 73.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.