MMsINC Database Search


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

MMsINC code: MMs02625762

Type: Neutral
Formula: C₁₃H₁₇N₃S

SMILES:

S(Cc1ccccc1N(C)C)c1nccn1C

InChI:

InChI=1/C13H17N3S/c1-15(2)12-7-5-4-6-11(12)10-17-13-14-8-9-16(13)3/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0366 kcal/mol

Physical Properties
Molecular Weight: 247.366 g/mol	logS: -3.20156	SlogP: 3.404	Reactive groups: 0

Topological Properties
Globularity: 0.156823	Sterimol/B1: 2.05766	Sterimol/B2: 4.85716	Sterimol/B3: 4.91288
Sterimol/B4: 6.02414	Sterimol/L: 13.7444

Surface and Volume Properties
Accessible surface: 489.518	Positive charged surface: 383.925	Negative charged surface: 105.593	Volume: 252.5
Hydrophobic surface: 430.065	Hydrophilic surface: 59.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.