MMsINC Database Search


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MMsINC code: MMs02884333

Type: Neutral
Formula: C₁₂H₈N₆S

SMILES:

s1c2c(nc1Nc1nc(N)c(cn1)C#N)cccc2

InChI:

InChI=1/C12H8N6S/c13-5-7-6-15-11(17-10(7)14)18-12-16-8-3-1-2-4-9(8)19-12/h1-4,6H,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3993 kcal/mol

Physical Properties
Molecular Weight: 268.304 g/mol	logS: -4.17972	SlogP: 2.28378	Reactive groups: 0

Topological Properties
Globularity: 1.39974e-07	Sterimol/B1: 2.18394	Sterimol/B2: 2.18606	Sterimol/B3: 3.4428
Sterimol/B4: 4.577	Sterimol/L: 15.7924

Surface and Volume Properties
Accessible surface: 472.923	Positive charged surface: 279.542	Negative charged surface: 193.381	Volume: 233.75
Hydrophobic surface: 241.812	Hydrophilic surface: 231.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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.