MMsINC Database Search


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

MMsINC code: MMs02392238

Type: Neutral
Formula: C₇H₉N₇OS

SMILES:

S(N=Nc1[nH]c2ncnc(N)c2n1)CCO

InChI:

InChI=1/C7H9N7OS/c8-5-4-6(10-3-9-5)12-7(11-4)13-14-16-2-1-15/h3,15H,1-2H2,(H3,8,9,10,11,12)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0332 kcal/mol

Physical Properties
Molecular Weight: 239.263 g/mol	logS: -3.07602	SlogP: 0.6593	Reactive groups: 0

Topological Properties
Globularity: 0.030421	Sterimol/B1: 2.54657	Sterimol/B2: 3.24417	Sterimol/B3: 4.21738
Sterimol/B4: 4.68905	Sterimol/L: 14.1921

Surface and Volume Properties
Accessible surface: 448.672	Positive charged surface: 315.073	Negative charged surface: 133.6	Volume: 197.875
Hydrophobic surface: 192.417	Hydrophilic surface: 256.255

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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: no related molecules available.