C17H19N5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)84D8
FormulaC17H19N5O2S
IUPAC InChI Key
MNFIQQSQWJYTEH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N5O2S/c1-5-18-15(23)13-10(3)12-14(19-8-20-16(12)25-13)21-11-6-9(2)7-22(4)17(11)24/h6-8,21H,5H2,1-4H3,(H,18,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCNC(=O)c1sc2=[N]=[CH]=[N]=[C](=c2c1C)Nc1cc(C)cn(c1=O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1827861
ChEMBL ID 3417202
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:02:04 (hh:mm:ss)

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