MMsINC Database Search


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MMsINC code: MMs00758303

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

s1c2ncnc(Nc3ccc(OCC)cc3)c2cc1CC

InChI:

InChI=1/C16H17N3OS/c1-3-13-9-14-15(17-10-18-16(14)21-13)19-11-5-7-12(8-6-11)20-4-2/h5-10H,3-4H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9128 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -5.377	SlogP: 4.39597	Reactive groups: 0

Topological Properties
Globularity: 0.0212215	Sterimol/B1: 2.35893	Sterimol/B2: 3.17131	Sterimol/B3: 3.42841
Sterimol/B4: 6.36155	Sterimol/L: 18.2356

Surface and Volume Properties
Accessible surface: 557.018	Positive charged surface: 362.153	Negative charged surface: 189.463	Volume: 287.625
Hydrophobic surface: 425.491	Hydrophilic surface: 131.527

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.