MMsINC Database Search


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

MMsINC code: MMs02260248

Type: Neutral
Formula: C₆H₇N₄S+

SMILES:

S(C)c1[nH+]c2ncncc2[nH]1

InChI:

InChI=1/C6H6N4S/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.12407 kcal/mol

Physical Properties
Molecular Weight: 167.216 g/mol	logS: -3.07069	SlogP: 0.4939	Reactive groups: 0

Topological Properties
Globularity: 0.0573908	Sterimol/B1: 2.09951	Sterimol/B2: 3.31486	Sterimol/B3: 3.83521
Sterimol/B4: 3.95692	Sterimol/L: 11.5444

Surface and Volume Properties
Accessible surface: 343.122	Positive charged surface: 235.143	Negative charged surface: 107.979	Volume: 146.125
Hydrophobic surface: 125.417	Hydrophilic surface: 217.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02260249
NCID-ZINC01608890