MMsINC Database Search


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MMsINC code: MMs00743553

Type: Neutral
Formula: C₁₀H₁₀INO

SMILES:

Ic1cc(ccc1)C(=O)NCC=C

InChI:

InChI=1/C10H10INO/c1-2-6-12-10(13)8-4-3-5-9(11)7-8/h2-5,7H,1,6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.006 kcal/mol

Physical Properties
Molecular Weight: 287.1 g/mol	logS: -3.01876	SlogP: 2.207	Reactive groups: 0

Topological Properties
Globularity: 0.0254015	Sterimol/B1: 2.25669	Sterimol/B2: 3.1656	Sterimol/B3: 4.47295
Sterimol/B4: 5.31804	Sterimol/L: 13.0006

Surface and Volume Properties
Accessible surface: 425.911	Positive charged surface: 186.332	Negative charged surface: 239.579	Volume: 202.75
Hydrophobic surface: 320.684	Hydrophilic surface: 105.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.