MMsINC Database Search


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

MMsINC code: MMs02690190

Type: Neutral
Formula: C₉H₉N₅O₂S

SMILES:

S(c1n(cnc1[N+](=O)[O-])C)c1ncccc1N

InChI:

InChI=1/C9H9N5O2S/c1-13-5-12-7(14(15)16)9(13)17-8-6(10)3-2-4-11-8/h2-5H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5162 kcal/mol

Physical Properties
Molecular Weight: 251.27 g/mol	logS: -2.91512	SlogP: 1.8159	Reactive groups: 0

Topological Properties
Globularity: 0.274627	Sterimol/B1: 2.01063	Sterimol/B2: 3.58368	Sterimol/B3: 4.85538
Sterimol/B4: 7.88565	Sterimol/L: 11.5429

Surface and Volume Properties
Accessible surface: 433.935	Positive charged surface: 271.618	Negative charged surface: 162.318	Volume: 210
Hydrophobic surface: 272.029	Hydrophilic surface: 161.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.