MMsINC Database Search


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

MMsINC code: MMs01860514

Type: Neutral
Formula: C₁₀H₁₂N₃S+

SMILES:

S(CC(C)=C)c1[nH+]c2ncccc2[nH]1

InChI:

InChI=1/C10H11N3S/c1-7(2)6-14-10-12-8-4-3-5-11-9(8)13-10/h3-5H,1,6H2,2H3,(H,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.29293 kcal/mol

Physical Properties
Molecular Weight: 206.293 g/mol	logS: -3.89543	SlogP: 2.0452	Reactive groups: 0

Topological Properties
Globularity: 0.0317858	Sterimol/B1: 2.47034	Sterimol/B2: 2.64365	Sterimol/B3: 3.44529
Sterimol/B4: 4.84219	Sterimol/L: 13.9938

Surface and Volume Properties
Accessible surface: 429.511	Positive charged surface: 279.48	Negative charged surface: 150.031	Volume: 200
Hydrophobic surface: 259.901	Hydrophilic surface: 169.61

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

MMs01860515
IBS-ZINC02427077