MMsINC Database Search


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

MMsINC code: MMs02329812

Type: Neutral
Formula: C₈H₁₃N₃OS

SMILES:

S(C)c1nc(N)c(cn1)COCC

InChI:

InChI=1/C8H13N3OS/c1-3-12-5-6-4-10-8(13-2)11-7(6)9/h4H,3,5H2,1-2H3,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.911746 kcal/mol

Physical Properties
Molecular Weight: 199.278 g/mol	logS: -2.38643	SlogP: 1.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0254696	Sterimol/B1: 2.01638	Sterimol/B2: 2.37596	Sterimol/B3: 2.38134
Sterimol/B4: 6.89555	Sterimol/L: 13.7297

Surface and Volume Properties
Accessible surface: 419.862	Positive charged surface: 296.449	Negative charged surface: 123.413	Volume: 189.25
Hydrophobic surface: 251.503	Hydrophilic surface: 168.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.