MMsINC Database Search


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

MMsINC code: MMs00587145

Type: Neutral
Formula: C₁₃H₁₀N₄S

SMILES:

s1cc(nc1Nc1ncccc1)-c1cccnc1

InChI:

InChI=1/C13H10N4S/c1-2-7-15-12(5-1)17-13-16-11(9-18-13)10-4-3-6-14-8-10/h1-9H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3234 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -2.66673	SlogP: 3.3437	Reactive groups: 0

Topological Properties
Globularity: 0.000419503	Sterimol/B1: 2.097	Sterimol/B2: 2.37193	Sterimol/B3: 3.06372
Sterimol/B4: 4.9927	Sterimol/L: 16.2243

Surface and Volume Properties
Accessible surface: 462.945	Positive charged surface: 293.241	Negative charged surface: 169.703	Volume: 235.375
Hydrophobic surface: 395.098	Hydrophilic surface: 67.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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.