MMsINC Database Search


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

MMsINC code: MMs02614073

Type: Neutral
Formula: C₁₁H₁₃N₃OS

SMILES:

s1cccc1-c1cnc(nc1)NCCOC

InChI:

InChI=1/C11H13N3OS/c1-15-5-4-12-11-13-7-9(8-14-11)10-3-2-6-16-10/h2-3,6-8H,4-5H2,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.412 kcal/mol

Physical Properties
Molecular Weight: 235.311 g/mol	logS: -2.87751	SlogP: 2.2634	Reactive groups: 0

Topological Properties
Globularity: 0.017372	Sterimol/B1: 2.36915	Sterimol/B2: 3.39126	Sterimol/B3: 3.49817
Sterimol/B4: 3.8534	Sterimol/L: 16.6609

Surface and Volume Properties
Accessible surface: 465.562	Positive charged surface: 331.254	Negative charged surface: 134.308	Volume: 223.625
Hydrophobic surface: 401.955	Hydrophilic surface: 63.607

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.