MMsINC Database Search


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

MMsINC code: MMs02166039

Type: Neutral
Formula: C₉H₁₃N₃OS

SMILES:

S(\C(=N/N)\N)Cc1ccc(OC)cc1

InChI:

InChI=1/C9H13N3OS/c1-13-8-4-2-7(3-5-8)6-14-9(10)12-11/h2-5H,6,11H2,1H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3388 kcal/mol

Physical Properties
Molecular Weight: 211.289 g/mol	logS: -2.91591	SlogP: 1.3832	Reactive groups: 0

Topological Properties
Globularity: 0.058884	Sterimol/B1: 2.59825	Sterimol/B2: 3.4111	Sterimol/B3: 3.59097
Sterimol/B4: 4.67997	Sterimol/L: 15.0949

Surface and Volume Properties
Accessible surface: 438.146	Positive charged surface: 294.722	Negative charged surface: 143.424	Volume: 200.5
Hydrophobic surface: 247.474	Hydrophilic surface: 190.672

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