MMsINC Database Search


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

MMsINC code: MMs00805166

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

S=C(Nc1c2c(nc(cc2)C)ccc1)NC(=O)C(C)(C)C

InChI:

InChI=1/C16H19N3OS/c1-10-8-9-11-12(17-10)6-5-7-13(11)18-15(21)19-14(20)16(2,3)4/h5-9H,1-4H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.412 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -4.56506	SlogP: 3.40232	Reactive groups: 0

Topological Properties
Globularity: 0.040677	Sterimol/B1: 2.63876	Sterimol/B2: 3.27784	Sterimol/B3: 3.79096
Sterimol/B4: 7.2804	Sterimol/L: 16.6696

Surface and Volume Properties
Accessible surface: 542.58	Positive charged surface: 323.754	Negative charged surface: 214.451	Volume: 292.5
Hydrophobic surface: 389.891	Hydrophilic surface: 152.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.