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MMsINC code: MMs02427766

Type: Tautomer
Formula: C₁₆H₁₈N₆S

SMILES:

S=C(Nc1ccc(cc1)/C(=N\NC(N)=N)/C)Nc1ccccc1

InChI:

InChI=1/C16H18N6S/c1-11(21-22-15(17)18)12-7-9-14(10-8-12)20-16(23)19-13-5-3-2-4-6-13/h2-10H,1H3,(H4,17,18,22)(H2,19,20,23)/b21-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.529 kcal/mol

Physical Properties
Molecular Weight: 326.428 g/mol	logS: -5.30819	SlogP: 2.70257	Reactive groups: 0

Topological Properties
Globularity: 0.0243952	Sterimol/B1: 2.77095	Sterimol/B2: 3.10844	Sterimol/B3: 3.31588
Sterimol/B4: 6.1482	Sterimol/L: 18.9044

Surface and Volume Properties
Accessible surface: 594.762	Positive charged surface: 358.159	Negative charged surface: 236.602	Volume: 311
Hydrophobic surface: 363.877	Hydrophilic surface: 230.885

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

Parent related molecule:

MMs02427765
NCID-ZINC05011568