MMsINC Database Search


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

MMsINC code: MMs01058649

Type: Neutral
Formula: C₁₂H₁₂N₄OS

SMILES:

S(C)c1nc(C)c(cn1)C(=O)Nc1cccnc1

InChI:

InChI=1/C12H12N4OS/c1-8-10(7-14-12(15-8)18-2)11(17)16-9-4-3-5-13-6-9/h3-7H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0581 kcal/mol

Physical Properties
Molecular Weight: 260.321 g/mol	logS: -2.93612	SlogP: 2.15422	Reactive groups: 0

Topological Properties
Globularity: 0.0168743	Sterimol/B1: 2.21149	Sterimol/B2: 2.27202	Sterimol/B3: 2.84965
Sterimol/B4: 7.10699	Sterimol/L: 16.1279

Surface and Volume Properties
Accessible surface: 480.441	Positive charged surface: 318.701	Negative charged surface: 161.74	Volume: 239.5
Hydrophobic surface: 367.822	Hydrophilic surface: 112.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.