MMsINC Database Search


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MMsINC code: MMs00601692

Type: Neutral
Formula: C₉H₁₀INO

SMILES:

Ic1cc(NC(=O)C)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.017 kcal/mol

Physical Properties
Molecular Weight: 275.089 g/mol	logS: -2.74632	SlogP: 2.55802	Reactive groups: 0

Topological Properties
Globularity: 0.025955	Sterimol/B1: 2.48767	Sterimol/B2: 2.58083	Sterimol/B3: 3.2808
Sterimol/B4: 5.51452	Sterimol/L: 11.8686

Surface and Volume Properties
Accessible surface: 396.067	Positive charged surface: 187.892	Negative charged surface: 208.176	Volume: 189.875
Hydrophobic surface: 343.285	Hydrophilic surface: 52.782

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.