MMsINC Database Search


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

MMsINC code: MMs00023150

Type: Neutral
Formula: C₈H₁₁N₃S

SMILES:

S=C(NCCc1ncccc1)N

InChI:

InChI=1/C8H11N3S/c9-8(12)11-6-4-7-3-1-2-5-10-7/h1-3,5H,4,6H2,(H3,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1969 kcal/mol

Physical Properties
Molecular Weight: 181.263 g/mol	logS: -1.46954	SlogP: 0.45727	Reactive groups: 0

Topological Properties
Globularity: 0.0461611	Sterimol/B1: 2.92751	Sterimol/B2: 3.07618	Sterimol/B3: 3.6286
Sterimol/B4: 4.92222	Sterimol/L: 13.145

Surface and Volume Properties
Accessible surface: 395.784	Positive charged surface: 250.004	Negative charged surface: 145.78	Volume: 174.75
Hydrophobic surface: 231.919	Hydrophilic surface: 163.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.