MMsINC Database Search


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MMsINC code: MMs00722243

Type: Neutral
Formula: C₁₀H₁₀INO

SMILES:

Ic1ccccc1C(=O)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8801 kcal/mol

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

Topological Properties
Globularity: 0.0255741	Sterimol/B1: 2.25535	Sterimol/B2: 3.16817	Sterimol/B3: 3.66816
Sterimol/B4: 6.08322	Sterimol/L: 13.007

Surface and Volume Properties
Accessible surface: 418.568	Positive charged surface: 196.055	Negative charged surface: 222.513	Volume: 202.625
Hydrophobic surface: 328.035	Hydrophilic surface: 90.533

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.