MMsINC Database Search


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

MMsINC code: MMs00318737

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)N1CCCC1

InChI:

InChI=1/C15H17N3OS/c19-15(17-11-13-4-3-9-20-13)12-5-6-14(16-10-12)18-7-1-2-8-18/h3-6,9-10H,1-2,7-8,11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3452 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -2.63849	SlogP: 2.9397	Reactive groups: 0

Topological Properties
Globularity: 0.0377324	Sterimol/B1: 2.70311	Sterimol/B2: 2.84375	Sterimol/B3: 4.42954
Sterimol/B4: 6.45433	Sterimol/L: 16.1994

Surface and Volume Properties
Accessible surface: 536.887	Positive charged surface: 346.484	Negative charged surface: 190.404	Volume: 275.125
Hydrophobic surface: 459.896	Hydrophilic surface: 76.991

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.