MMsINC Database Search


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

MMsINC code: MMs02628545

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S=C(Nc1ncccc1C)Nc1ccc(OC)cc1

InChI:

InChI=1/C14H15N3OS/c1-10-4-3-9-15-13(10)17-14(19)16-11-5-7-12(18-2)8-6-11/h3-9H,1-2H3,(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.379 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -3.73266	SlogP: 3.20752	Reactive groups: 0

Topological Properties
Globularity: 0.0253048	Sterimol/B1: 1.99942	Sterimol/B2: 2.95612	Sterimol/B3: 3.18718
Sterimol/B4: 6.66622	Sterimol/L: 16.7991

Surface and Volume Properties
Accessible surface: 504.189	Positive charged surface: 339.171	Negative charged surface: 165.018	Volume: 259.75
Hydrophobic surface: 408.388	Hydrophilic surface: 95.801

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.