MMsINC Database Search


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MMsINC code: MMs00375859

Type: Neutral
Formula: C₁₃H₉N₃OS

SMILES:

s1c2c(nc1N=Nc1ccc(O)cc1)cccc2

InChI:

InChI=1/C13H9N3OS/c17-10-7-5-9(6-8-10)15-16-13-14-11-3-1-2-4-12(11)18-13/h1-8,17H/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2513 kcal/mol

Physical Properties
Molecular Weight: 255.301 g/mol	logS: -4.20258	SlogP: 4.4173	Reactive groups: 0

Topological Properties
Globularity: 0.00130258	Sterimol/B1: 2.1628	Sterimol/B2: 2.21911	Sterimol/B3: 3.15996
Sterimol/B4: 4.73109	Sterimol/L: 16.5315

Surface and Volume Properties
Accessible surface: 479.672	Positive charged surface: 241.935	Negative charged surface: 237.736	Volume: 229
Hydrophobic surface: 388.006	Hydrophilic surface: 91.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.