MMsINC Database Search


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MMsINC code: MMs02706404

Type: Neutral
Formula: C₉H₁₀INO

SMILES:

Ic1ccccc1NC(=O)CC

InChI:

InChI=1/C9H10INO/c1-2-9(12)11-8-6-4-3-5-7(8)10/h3-6H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6241 kcal/mol

Physical Properties
Molecular Weight: 275.089 g/mol	logS: -2.78762	SlogP: 2.6397	Reactive groups: 0

Topological Properties
Globularity: 0.0339947	Sterimol/B1: 2.52953	Sterimol/B2: 3.03474	Sterimol/B3: 3.48902
Sterimol/B4: 6.14936	Sterimol/L: 12.3319

Surface and Volume Properties
Accessible surface: 393.168	Positive charged surface: 195.055	Negative charged surface: 198.113	Volume: 188.625
Hydrophobic surface: 339.195	Hydrophilic surface: 53.973

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.