MMsINC Database Search


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MMsINC code: MMs00793196

Type: Neutral
Formula: C₁₉H₁₇N₅OS

SMILES:

S(Cc1onc(n1)-c1ccccc1C)c1nnc(n1-c1ccccc1)C

InChI:

InChI=1/C19H17N5OS/c1-13-8-6-7-11-16(13)18-20-17(25-23-18)12-26-19-22-21-14(2)24(19)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.69 kcal/mol

Physical Properties
Molecular Weight: 363.445 g/mol	logS: -7.35735	SlogP: 4.49284	Reactive groups: 0

Topological Properties
Globularity: 0.0826474	Sterimol/B1: 1.97162	Sterimol/B2: 4.87756	Sterimol/B3: 5.62489
Sterimol/B4: 6.8028	Sterimol/L: 17.5774

Surface and Volume Properties
Accessible surface: 633.007	Positive charged surface: 340.985	Negative charged surface: 292.022	Volume: 338.875
Hydrophobic surface: 519.191	Hydrophilic surface: 113.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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.