MMsINC Database Search


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

MMsINC code: MMs00611728

Type: Neutral
Formula: C₁₀H₁₁N₆S+

SMILES:

Sc1nnc(n1N)Cn1c2c([nH+]c1)cccc2

InChI:

InChI=1/C10H10N6S/c11-16-9(13-14-10(16)17)5-15-6-12-7-3-1-2-4-8(7)15/h1-4,6H,5,11H2,(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9133 kcal/mol

Physical Properties
Molecular Weight: 247.306 g/mol	logS: -3.47207	SlogP: 0.3641	Reactive groups: 0

Topological Properties
Globularity: 0.154892	Sterimol/B1: 3.14069	Sterimol/B2: 3.37774	Sterimol/B3: 4.69892
Sterimol/B4: 5.18183	Sterimol/L: 12.9584

Surface and Volume Properties
Accessible surface: 438.896	Positive charged surface: 274.311	Negative charged surface: 164.585	Volume: 221.375
Hydrophobic surface: 221.206	Hydrophilic surface: 217.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00611729
CHEMBRIDGE-ZINC00383152