MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00617011

Type: Neutral
Formula: C₉H₁₀INO

SMILES:

Ic1ccc(cc1)C(=O)NCC

InChI:

InChI=1/C9H10INO/c1-2-11-9(12)7-3-5-8(10)6-4-7/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)=24.4888 kcal/mol

Physical Properties
Molecular Weight: 275.089 g/mol	logS: -2.84974	SlogP: 2.0409	Reactive groups: 0

Topological Properties
Globularity: 0.016664	Sterimol/B1: 2.37546	Sterimol/B2: 2.37672	Sterimol/B3: 3.30607
Sterimol/B4: 4.5205	Sterimol/L: 14.2152

Surface and Volume Properties
Accessible surface: 404.644	Positive charged surface: 192.96	Negative charged surface: 211.685	Volume: 189.125
Hydrophobic surface: 337.597	Hydrophilic surface: 67.047

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.