MMsINC Database Search


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

MMsINC code: MMs02679854

Type: Neutral
Formula: C₁₇H₁₅N₃OS

SMILES:

s1cc(nc1N(C(=O)c1ccncc1)CC)-c1ccccc1

InChI:

InChI=1/C17H15N3OS/c1-2-20(16(21)14-8-10-18-11-9-14)17-19-15(12-22-17)13-6-4-3-5-7-13/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.83 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -4.1845	SlogP: 3.8718	Reactive groups: 0

Topological Properties
Globularity: 0.0247737	Sterimol/B1: 2.34128	Sterimol/B2: 2.44336	Sterimol/B3: 3.5584
Sterimol/B4: 7.51002	Sterimol/L: 15.8843

Surface and Volume Properties
Accessible surface: 537.201	Positive charged surface: 314.908	Negative charged surface: 222.293	Volume: 291.875
Hydrophobic surface: 465.18	Hydrophilic surface: 72.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.