MMsINC Database Search


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MMsINC code: MMs02625906

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

s1cc(nc1Cc1[nH]cnc1C)-c1ccccc1OC

InChI:

InChI=1/C15H15N3OS/c1-10-12(17-9-16-10)7-15-18-13(8-20-15)11-5-3-4-6-14(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6409 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -3.40535	SlogP: 3.44099	Reactive groups: 0

Topological Properties
Globularity: 0.071808	Sterimol/B1: 3.50093	Sterimol/B2: 3.50949	Sterimol/B3: 3.66831
Sterimol/B4: 6.25178	Sterimol/L: 14.3895

Surface and Volume Properties
Accessible surface: 508.4	Positive charged surface: 344.312	Negative charged surface: 164.088	Volume: 270.75
Hydrophobic surface: 458.146	Hydrophilic surface: 50.254

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.