MMsINC Database Search


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

MMsINC code: MMs02147032

Type: Neutral
Formula: C₉H₁₀INO

SMILES:

Ic1ccccc1CNC(=O)C

InChI:

InChI=1/C9H10INO/c1-7(12)11-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0418 kcal/mol

Physical Properties
Molecular Weight: 275.089 g/mol	logS: -2.52989	SlogP: 2.1937	Reactive groups: 0

Topological Properties
Globularity: 0.102049	Sterimol/B1: 2.40025	Sterimol/B2: 3.96628	Sterimol/B3: 4.24185
Sterimol/B4: 4.82415	Sterimol/L: 12.2219

Surface and Volume Properties
Accessible surface: 394.398	Positive charged surface: 187.653	Negative charged surface: 206.745	Volume: 189.5
Hydrophobic surface: 340.387	Hydrophilic surface: 54.011

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.