MMsINC Database Search


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

MMsINC code: MMs03431092

Type: Neutral
Formula: C₁₅H₁₄N₄OS

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1cc(OC)ccc1

InChI:

InChI=1/C15H14N4OS/c1-20-9-4-2-5-10(8-9)21-12-7-3-6-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7741 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -5.38482	SlogP: 2.954	Reactive groups: 0

Topological Properties
Globularity: 0.0794594	Sterimol/B1: 2.43702	Sterimol/B2: 4.24883	Sterimol/B3: 5.07363
Sterimol/B4: 5.70622	Sterimol/L: 16.093

Surface and Volume Properties
Accessible surface: 515.01	Positive charged surface: 345.551	Negative charged surface: 164.56	Volume: 272.25
Hydrophobic surface: 314.34	Hydrophilic surface: 200.67

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.