MMsINC Database Search


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MMsINC code: MMs00844072

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

s1c2nc(nc(Nc3ccc(OCC)cc3)c2c(C)c1C)C

InChI:

InChI=1/C17H19N3OS/c1-5-21-14-8-6-13(7-9-14)20-16-15-10(2)11(3)22-17(15)19-12(4)18-16/h6-9H,5H2,1-4H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6275 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -5.32799	SlogP: 4.75886	Reactive groups: 0

Topological Properties
Globularity: 0.0216253	Sterimol/B1: 2.61848	Sterimol/B2: 3.1846	Sterimol/B3: 4.16318
Sterimol/B4: 6.58884	Sterimol/L: 17.5183

Surface and Volume Properties
Accessible surface: 570.867	Positive charged surface: 339.604	Negative charged surface: 225.976	Volume: 302.5
Hydrophobic surface: 496.595	Hydrophilic surface: 74.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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.