MMsINC Database Search


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

MMsINC code: MMs00648338

Type: Neutral
Formula: C₁₄H₁₀IN₃O

SMILES:

Ic1cc2c(ncnc2Nc2ccc(O)cc2)cc1

InChI:

InChI=1/C14H10IN3O/c15-9-1-6-13-12(7-9)14(17-8-16-13)18-10-2-4-11(19)5-3-10/h1-8,19H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4289 kcal/mol

Physical Properties
Molecular Weight: 363.158 g/mol	logS: -4.69557	SlogP: 3.6836	Reactive groups: 0

Topological Properties
Globularity: 0.0217751	Sterimol/B1: 2.46629	Sterimol/B2: 3.18416	Sterimol/B3: 4.27672
Sterimol/B4: 6.4087	Sterimol/L: 14.7851

Surface and Volume Properties
Accessible surface: 493.839	Positive charged surface: 240.322	Negative charged surface: 247.975	Volume: 256.375
Hydrophobic surface: 370.654	Hydrophilic surface: 123.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.