MMsINC Database Search


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

MMsINC code: MMs02523953

Type: Neutral
Formula: C₁₃H₁₂N₄OS

SMILES:

S(CCOc1ccccc1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C13H12N4OS/c1-2-4-10(5-3-1)18-6-7-19-13-11-12(15-8-14-11)16-9-17-13/h1-5,8-9H,6-7H2,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.098 kcal/mol

Physical Properties
Molecular Weight: 272.332 g/mol	logS: -4.64932	SlogP: 2.524	Reactive groups: 0

Topological Properties
Globularity: 0.00510024	Sterimol/B1: 2.37227	Sterimol/B2: 2.38043	Sterimol/B3: 3.61197
Sterimol/B4: 5.23671	Sterimol/L: 17.2876

Surface and Volume Properties
Accessible surface: 507.479	Positive charged surface: 341.467	Negative charged surface: 166.012	Volume: 249
Hydrophobic surface: 355.41	Hydrophilic surface: 152.069

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.