MMsINC Database Search


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

MMsINC code: MMs00497281

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cc(nc1Nc1ccc(cc1C)C)-c1cccnc1

InChI:

InChI=1/C16H15N3S/c1-11-5-6-14(12(2)8-11)18-16-19-15(10-20-16)13-4-3-7-17-9-13/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4646 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -4.248	SlogP: 4.56554	Reactive groups: 0

Topological Properties
Globularity: 0.0232739	Sterimol/B1: 2.76365	Sterimol/B2: 2.87174	Sterimol/B3: 2.92027
Sterimol/B4: 5.88032	Sterimol/L: 17.4176

Surface and Volume Properties
Accessible surface: 527.771	Positive charged surface: 324.988	Negative charged surface: 202.783	Volume: 273.75
Hydrophobic surface: 479.378	Hydrophilic surface: 48.393

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.