MMsINC Database Search


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

MMsINC code: MMs01974646

Type: Neutral
Formula: C₁₁H₁₂IN₃O

SMILES:

Ic1cc2c(ncnc2NCC(O)C)cc1

InChI:

InChI=1/C11H12IN3O/c1-7(16)5-13-11-9-4-8(12)2-3-10(9)14-6-15-11/h2-4,6-7,16H,5H2,1H3,(H,13,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4602 kcal/mol

Physical Properties
Molecular Weight: 329.141 g/mol	logS: -3.35833	SlogP: 2.0271	Reactive groups: 0

Topological Properties
Globularity: 0.0329996	Sterimol/B1: 2.39471	Sterimol/B2: 3.43696	Sterimol/B3: 5.38966
Sterimol/B4: 6.09784	Sterimol/L: 13.5098

Surface and Volume Properties
Accessible surface: 469.031	Positive charged surface: 257.267	Negative charged surface: 206.094	Volume: 230.875
Hydrophobic surface: 319.569	Hydrophilic surface: 149.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.