MMsINC Database Search


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

MMsINC code: MMs00838762

Type: Neutral
Formula: C₁₇H₁₇N₃S

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1ccc(cc1)CC

InChI:

InChI=1/C17H17N3S/c1-3-13-5-7-14(8-6-13)15-11-21-17(19-15)20-16-9-4-12(2)10-18-16/h4-11H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2176 kcal/mol

Physical Properties
Molecular Weight: 295.41 g/mol	logS: -5.07448	SlogP: 4.81949	Reactive groups: 0

Topological Properties
Globularity: 0.0106746	Sterimol/B1: 2.0435	Sterimol/B2: 3.44609	Sterimol/B3: 3.86999
Sterimol/B4: 4.48953	Sterimol/L: 19.4638

Surface and Volume Properties
Accessible surface: 559.561	Positive charged surface: 340.68	Negative charged surface: 218.881	Volume: 291.375
Hydrophobic surface: 482.96	Hydrophilic surface: 76.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.