MMsINC Database Search


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

MMsINC code: MMs01663780

Type: Neutral
Formula: C₁₈H₁₃N₃OS

SMILES:

s1cc(nc1-c1ccccc1)COc1ncnc2c1cccc2

InChI:

InChI=1/C18H13N3OS/c1-2-6-13(7-3-1)18-21-14(11-23-18)10-22-17-15-8-4-5-9-16(15)19-12-20-17/h1-9,11-12H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.452 kcal/mol

Physical Properties
Molecular Weight: 319.388 g/mol	logS: -5.97217	SlogP: 4.5987	Reactive groups: 0

Topological Properties
Globularity: 0.00191236	Sterimol/B1: 2.37478	Sterimol/B2: 2.37532	Sterimol/B3: 4.83
Sterimol/B4: 4.98172	Sterimol/L: 18.6059

Surface and Volume Properties
Accessible surface: 565.865	Positive charged surface: 310.141	Negative charged surface: 250.69	Volume: 298.625
Hydrophobic surface: 472.607	Hydrophilic surface: 93.258

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.