MMsINC Database Search


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

MMsINC code: MMs02312952

Type: Neutral
Formula: C₁₁H₁₁N₆S+

SMILES:

S(Cc1ncccc1)c1nc(nc2[nH+]c[nH]c12)N

InChI:

InChI=1/C11H10N6S/c12-11-16-9-8(14-6-15-9)10(17-11)18-5-7-3-1-2-4-13-7/h1-4,6H,5H2,(H3,12,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.48922 kcal/mol

Physical Properties
Molecular Weight: 259.317 g/mol	logS: -3.76551	SlogP: 1.3079	Reactive groups: 0

Topological Properties
Globularity: 0.0559389	Sterimol/B1: 2.82188	Sterimol/B2: 4.27196	Sterimol/B3: 4.90116
Sterimol/B4: 5.34706	Sterimol/L: 14.0125

Surface and Volume Properties
Accessible surface: 481.702	Positive charged surface: 351.607	Negative charged surface: 130.094	Volume: 230.75
Hydrophobic surface: 216.695	Hydrophilic surface: 265.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs02312953
NCID-ZINC01678075