MMsINC Database Search


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

MMsINC code: MMs00505321

Type: Neutral
Formula: C₁₃H₉N₅O₂S

SMILES:

S=C1NN=C(N1c1cc2OCOc2cc1)c1nccnc1

InChI:

InChI=1/C13H9N5O2S/c21-13-17-16-12(9-6-14-3-4-15-9)18(13)8-1-2-10-11(5-8)20-7-19-10/h1-6H,7H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.302 kcal/mol

Physical Properties
Molecular Weight: 299.314 g/mol	logS: -2.47807	SlogP: 1.2616	Reactive groups: 0

Topological Properties
Globularity: 0.134634	Sterimol/B1: 2.72468	Sterimol/B2: 4.86843	Sterimol/B3: 5.61132
Sterimol/B4: 6.88015	Sterimol/L: 12.6568

Surface and Volume Properties
Accessible surface: 481.233	Positive charged surface: 314.559	Negative charged surface: 166.674	Volume: 251.625
Hydrophobic surface: 269.651	Hydrophilic surface: 211.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.