MMsINC Database Search


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

MMsINC code: MMs01085267

Type: Tautomer
Formula: C₁₀H₁₁IN₂

SMILES:

Ic1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C10H11IN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5226 kcal/mol

Physical Properties
Molecular Weight: 286.116 g/mol	logS: -2.39269	SlogP: 2.27367	Reactive groups: 0

Topological Properties
Globularity: 0.0616808	Sterimol/B1: 2.52986	Sterimol/B2: 3.06093	Sterimol/B3: 5.19092
Sterimol/B4: 5.32448	Sterimol/L: 11.7293

Surface and Volume Properties
Accessible surface: 417.704	Positive charged surface: 220.384	Negative charged surface: 192.599	Volume: 199.75
Hydrophobic surface: 303.829	Hydrophilic surface: 113.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs01085266
CHEMSTAR-ZINC03165589