MMsINC Database Search


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

MMsINC code: MMs02219656

Type: Neutral
Formula: C₉H₁₂N₄O₂S

SMILES:

S=C1N=CNc2n(cnc12)CCOCCO

InChI:

InChI=1/C9H12N4O2S/c14-2-4-15-3-1-13-6-12-7-8(13)10-5-11-9(7)16/h5-6,14H,1-4H2,(H,10,11,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5035 kcal/mol

Physical Properties
Molecular Weight: 240.287 g/mol	logS: -2.24352	SlogP: 0.2877	Reactive groups: 0

Topological Properties
Globularity: 0.0570495	Sterimol/B1: 2.56246	Sterimol/B2: 3.13187	Sterimol/B3: 3.38606
Sterimol/B4: 6.70373	Sterimol/L: 15.2046

Surface and Volume Properties
Accessible surface: 457.713	Positive charged surface: 321.087	Negative charged surface: 136.627	Volume: 214.375
Hydrophobic surface: 242.575	Hydrophilic surface: 215.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.