MMsINC Database Search


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MMsINC code: MMs00578120

Type: Neutral
Formula: C₁₉H₁₆N₆OS

SMILES:

s1c2nc(N)c(cc2c(N)c1C(=O)NCCc1c2c([nH]c1)cccc2)C#N

InChI:

InChI=1/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1265 kcal/mol

Physical Properties
Molecular Weight: 376.444 g/mol	logS: -4.91394	SlogP: 2.78615	Reactive groups: 0

Topological Properties
Globularity: 0.0528517	Sterimol/B1: 2.45458	Sterimol/B2: 3.16373	Sterimol/B3: 4.8965
Sterimol/B4: 6.05683	Sterimol/L: 20.7254

Surface and Volume Properties
Accessible surface: 633.099	Positive charged surface: 355.234	Negative charged surface: 268.287	Volume: 338.25
Hydrophobic surface: 336.6	Hydrophilic surface: 296.499

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.