C17H16N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R0E8
FormulaC17H16N6O
IUPAC InChI Key
IOSHXHIZZDTZLO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N6O/c1-9-6-19-14(8-18-9)15-13(16-10(2)11(3)23-24-16)7-20-17(22-15)21-12-4-5-12/h7-8,12H,4-6H2,1-3H3,(H,20,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1noc(c1C)C1=CN=[C](=[N]=C1C1=NCC(=[N]=C1)C)NC1CC1
Number of atoms40
Net Charge-2
Forcefieldmultiple
Molecule ID1633466
ChEMBL ID 3448787
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:03:45 (hh:mm:ss)

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