MMsINC Database Search


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MMsINC code: MMs00892738

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

s1c2nc(nc(Nc3cc(OC)ccc3)c2cc1C)C

InChI:

InChI=1/C15H15N3OS/c1-9-7-13-14(16-10(2)17-15(13)20-9)18-11-5-4-6-12(8-11)19-3/h4-8H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2007 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -4.84031	SlogP: 4.06034	Reactive groups: 0

Topological Properties
Globularity: 0.0391346	Sterimol/B1: 2.37036	Sterimol/B2: 3.4055	Sterimol/B3: 3.52582
Sterimol/B4: 7.06886	Sterimol/L: 15.4207

Surface and Volume Properties
Accessible surface: 525.362	Positive charged surface: 321.655	Negative charged surface: 197.895	Volume: 269.375
Hydrophobic surface: 461.846	Hydrophilic surface: 63.516

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.