MMsINC Database Search


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

MMsINC code: MMs00072919

Type: Neutral
Formula: C₁₄H₁₁N₃OS

SMILES:

s1cc(nc1Nc1ccc(O)cc1)-c1cccnc1

InChI:

InChI=1/C14H11N3OS/c18-12-5-3-11(4-6-12)16-14-17-13(9-19-14)10-2-1-7-15-8-10/h1-9,18H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3937 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -3.25166	SlogP: 3.6543	Reactive groups: 0

Topological Properties
Globularity: 0.0150106	Sterimol/B1: 2.29792	Sterimol/B2: 2.68707	Sterimol/B3: 3.10297
Sterimol/B4: 5.19492	Sterimol/L: 16.9349

Surface and Volume Properties
Accessible surface: 480.885	Positive charged surface: 289.465	Negative charged surface: 191.42	Volume: 245.625
Hydrophobic surface: 373.234	Hydrophilic surface: 107.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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.