MMsINC Database Search


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

MMsINC code: MMs01256800

Type: Neutral
Formula: C₁₉H₁₆N₄S

SMILES:

s1c2nc(nc(NCc3cccnc3)c2cc1-c1ccccc1)C

InChI:

InChI=1/C19H16N4S/c1-13-22-18(21-12-14-6-5-9-20-11-14)16-10-17(24-19(16)23-13)15-7-3-2-4-8-15/h2-11H,12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7989 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -5.55762	SlogP: 4.94022	Reactive groups: 0

Topological Properties
Globularity: 0.0393274	Sterimol/B1: 2.26159	Sterimol/B2: 3.43382	Sterimol/B3: 3.80296
Sterimol/B4: 11.1877	Sterimol/L: 15.3952

Surface and Volume Properties
Accessible surface: 600.364	Positive charged surface: 359.646	Negative charged surface: 235.682	Volume: 317.625
Hydrophobic surface: 526.519	Hydrophilic surface: 73.845

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.