MMsINC Database Search


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MMsINC code: MMs01362476

Type: Neutral
Formula: C₁₉H₁₇N₅OS

SMILES:

S=C1NC(=C(C(=N1)N)c1nc2c(n1C)cccc2)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6327 kcal/mol

Physical Properties
Molecular Weight: 363.445 g/mol	logS: -5.88887	SlogP: 3.0547	Reactive groups: 0

Topological Properties
Globularity: 0.128071	Sterimol/B1: 2.31177	Sterimol/B2: 5.49194	Sterimol/B3: 6.92373
Sterimol/B4: 7.9632	Sterimol/L: 13.0691

Surface and Volume Properties
Accessible surface: 594.102	Positive charged surface: 359.892	Negative charged surface: 234.211	Volume: 336.75
Hydrophobic surface: 402.7	Hydrophilic surface: 191.402

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.