MMsINC Database Search


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

MMsINC code: MMs00505615

Type: Neutral
Formula: C₁₇H₁₄N₃S+

SMILES:

s1cncc1-c1[nH+]c2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H13N3S/c1-2-6-13(7-3-1)11-20-15-9-5-4-8-14(15)19-17(20)16-10-18-12-21-16/h1-10,12H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6663 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -4.96619	SlogP: 3.8936	Reactive groups: 0

Topological Properties
Globularity: 0.161341	Sterimol/B1: 2.42602	Sterimol/B2: 2.47914	Sterimol/B3: 4.77942
Sterimol/B4: 7.89086	Sterimol/L: 13.2723

Surface and Volume Properties
Accessible surface: 501.164	Positive charged surface: 306.269	Negative charged surface: 194.895	Volume: 281.875
Hydrophobic surface: 410.472	Hydrophilic surface: 90.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00505616
CHEMBLOCK-ZINC00610904