MMsINC Database Search


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

MMsINC code: MMs00140915

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1cc(OC)ccc1)-c1cccnc1

InChI:

InChI=1/C15H13N3OS/c1-19-13-6-2-5-12(8-13)17-15-18-14(10-20-15)11-4-3-7-16-9-11/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5559 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.66399	SlogP: 3.9573	Reactive groups: 0

Topological Properties
Globularity: 0.017553	Sterimol/B1: 2.14958	Sterimol/B2: 2.50645	Sterimol/B3: 3.42284
Sterimol/B4: 6.48375	Sterimol/L: 16.7971

Surface and Volume Properties
Accessible surface: 515.704	Positive charged surface: 336.485	Negative charged surface: 179.219	Volume: 264.375
Hydrophobic surface: 447.24	Hydrophilic surface: 68.464

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.