MMsINC Database Search


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

MMsINC code: MMs03215967

Type: Neutral
Formula: C₁₃H₁₄N₄S

SMILES:

S(C)c1nc2c(n1C)c(cc1nc(cnc12)C)C

InChI:

InChI=1/C13H14N4S/c1-7-5-9-10(14-6-8(2)15-9)11-12(7)17(3)13(16-11)18-4/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9704 kcal/mol

Physical Properties
Molecular Weight: 258.349 g/mol	logS: -3.09479	SlogP: 3.21444	Reactive groups: 0

Topological Properties
Globularity: 0.0198352	Sterimol/B1: 2.253	Sterimol/B2: 2.37876	Sterimol/B3: 2.50542
Sterimol/B4: 8.86444	Sterimol/L: 13.4849

Surface and Volume Properties
Accessible surface: 478.077	Positive charged surface: 315.327	Negative charged surface: 162.75	Volume: 246.75
Hydrophobic surface: 376.98	Hydrophilic surface: 101.097

Pharmacophoric Properties
Hydrogen bond donors: 0	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.