MMsINC Database Search


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

MMsINC code: MMs01029414

Type: Neutral
Formula: C₁₅H₁₄N₄OS

SMILES:

s1c(C(=O)NCc2ncccc2)c(nc1-n1cccc1)C

InChI:

InChI=1/C15H14N4OS/c1-11-13(21-15(18-11)19-8-4-5-9-19)14(20)17-10-12-6-2-3-7-16-12/h2-9H,10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5884 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -2.29246	SlogP: 2.83362	Reactive groups: 0

Topological Properties
Globularity: 0.03796	Sterimol/B1: 1.969	Sterimol/B2: 3.5368	Sterimol/B3: 3.71103
Sterimol/B4: 8.79012	Sterimol/L: 16.46

Surface and Volume Properties
Accessible surface: 548.081	Positive charged surface: 319.027	Negative charged surface: 229.055	Volume: 278.5
Hydrophobic surface: 436.785	Hydrophilic surface: 111.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.