C16H16N6O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZX1C
FormulaC16H16N6O3S
IUPAC InChI Key
NZLHDJYGELOURZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N6O3S/c1-10(23)20-21-14(24)8-26-16-13-7-19-22(15(13)17-9-18-16)11-3-5-12(25-2)6-4-11/h3-7,9H,8H2,1-2H3,(H,20,23)(H,21,24)
IUPAC Name
N'-acetyl-2-[1-(4-methoxyphenyl)pyrazolo[4,5-e]pyrimidin-4-yl]sulfanylacetohydrazide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)n1ncc2=[C](=[N]=[CH]=[N]=c12)SCC(=O)NNC(=O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575450
ChEMBL ID 1374547
Visibility Public
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1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3:32:04 (hh:mm:ss)

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