MMsINC Database Search


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

MMsINC code: MMs03766753

Type: Ionized
Formula: C₁₂H₁₉N₆S+

SMILES:

S(\C(=N\C#N)\N1CC[NH+](CC1)Cc1nc[nH]c1C)C

InChI:

InChI=1/C12H18N6S/c1-10-11(16-9-15-10)7-17-3-5-18(6-4-17)12(19-2)14-8-13/h9H,3-7H2,1-2H3,(H,15,16)/p+1/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9436 kcal/mol

Physical Properties
Molecular Weight: 279.392 g/mol	logS: -2.09383	SlogP: -0.114896	Reactive groups: 0

Topological Properties
Globularity: 0.0760393	Sterimol/B1: 2.88448	Sterimol/B2: 3.47653	Sterimol/B3: 3.76211
Sterimol/B4: 6.04895	Sterimol/L: 15.5269

Surface and Volume Properties
Accessible surface: 518.623	Positive charged surface: 373.409	Negative charged surface: 145.215	Volume: 277.75
Hydrophobic surface: 318.511	Hydrophilic surface: 200.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03766752
PUBCHEM-ZINC06493702