MMsINC Database Search


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

MMsINC code: MMs00279653

Type: Neutral
Formula: C₁₃H₁₀N₄S

SMILES:

s1cc(nc1Nc1cccnc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5708 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -2.35547	SlogP: 3.3437	Reactive groups: 0

Topological Properties
Globularity: 0.0141527	Sterimol/B1: 2.37389	Sterimol/B2: 2.69356	Sterimol/B3: 2.97601
Sterimol/B4: 5.21479	Sterimol/L: 16.3282

Surface and Volume Properties
Accessible surface: 456.037	Positive charged surface: 302.51	Negative charged surface: 153.526	Volume: 233
Hydrophobic surface: 383.734	Hydrophilic surface: 72.303

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.