MMsINC Database Search


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

MMsINC code: MMs00579468

Type: Neutral
Formula: C₁₉H₁₅N₃S

SMILES:

S(Cc1nc2c(nc1C)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C19H15N3S/c1-13-17(22-16-9-3-2-8-15(16)21-13)12-23-18-10-4-6-14-7-5-11-20-19(14)18/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.675 kcal/mol

Physical Properties
Molecular Weight: 317.416 g/mol	logS: -4.52823	SlogP: 5.04512	Reactive groups: 0

Topological Properties
Globularity: 0.089453	Sterimol/B1: 2.51121	Sterimol/B2: 2.53145	Sterimol/B3: 5.87507
Sterimol/B4: 6.71342	Sterimol/L: 17.2877

Surface and Volume Properties
Accessible surface: 561.974	Positive charged surface: 326.813	Negative charged surface: 230.483	Volume: 304.5
Hydrophobic surface: 482.614	Hydrophilic surface: 79.36

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.