MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00755400

Type: Neutral
Formula: C₁₅H₁₆N₄OS

SMILES:

S(CCOc1cc(C)c(cc1)C)c1ncnc2[nH]cnc12

InChI:

InChI=1/C15H16N4OS/c1-10-3-4-12(7-11(10)2)20-5-6-21-15-13-14(17-8-16-13)18-9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8999 kcal/mol

Physical Properties
Molecular Weight: 300.386 g/mol	logS: -5.59716	SlogP: 3.14084	Reactive groups: 0

Topological Properties
Globularity: 0.0068901	Sterimol/B1: 2.37842	Sterimol/B2: 2.51222	Sterimol/B3: 2.97209
Sterimol/B4: 5.92015	Sterimol/L: 18.3066

Surface and Volume Properties
Accessible surface: 560.263	Positive charged surface: 386.49	Negative charged surface: 173.773	Volume: 281.625
Hydrophobic surface: 408.049	Hydrophilic surface: 152.214

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.