MMsINC Database Search


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

MMsINC code: MMs02902891

Type: Neutral
Formula: C₁₃H₁₀N₄S

SMILES:

s1c(cnc1-c1ccccc1)-c1nc(ncc1)N

InChI:

InChI=1/C13H10N4S/c14-13-15-7-6-10(17-13)11-8-16-12(18-11)9-4-2-1-3-5-9/h1-8H,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7014 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -4.52963	SlogP: 2.8493	Reactive groups: 0

Topological Properties
Globularity: 1.87768e-07	Sterimol/B1: 2.17776	Sterimol/B2: 2.19224	Sterimol/B3: 3.86342
Sterimol/B4: 4.22396	Sterimol/L: 16.104

Surface and Volume Properties
Accessible surface: 475.431	Positive charged surface: 291.698	Negative charged surface: 183.733	Volume: 237.125
Hydrophobic surface: 344.747	Hydrophilic surface: 130.684

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.