MMsINC Database Search


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

MMsINC code: MMs02609164

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

s1cccc1-c1cnc(nc1)N1CCC(O)CC1

InChI:

InChI=1/C13H15N3OS/c17-11-3-5-16(6-4-11)13-14-8-10(9-15-13)12-2-1-7-18-12/h1-2,7-9,11,17H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3808 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -3.21566	SlogP: 2.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0255039	Sterimol/B1: 2.60011	Sterimol/B2: 3.1347	Sterimol/B3: 3.37347
Sterimol/B4: 4.39903	Sterimol/L: 16.4152

Surface and Volume Properties
Accessible surface: 475.859	Positive charged surface: 322.578	Negative charged surface: 153.281	Volume: 244
Hydrophobic surface: 393.412	Hydrophilic surface: 82.447

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.