MMsINC Database Search


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

MMsINC code: MMs00098877

Type: Neutral
Formula: C₁₁H₆INO

SMILES:

Ic1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C11H6INO/c12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9/h1-5H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9393 kcal/mol

Physical Properties
Molecular Weight: 295.079 g/mol	logS: -4.57877	SlogP: 3.0101	Reactive groups: 0

Topological Properties
Globularity: 3.83846e-07	Sterimol/B1: 2.35756	Sterimol/B2: 2.35844	Sterimol/B3: 3.92124
Sterimol/B4: 6.39845	Sterimol/L: 10.0316

Surface and Volume Properties
Accessible surface: 380.261	Positive charged surface: 152.499	Negative charged surface: 216.942	Volume: 191.5
Hydrophobic surface: 296.523	Hydrophilic surface: 83.738

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.