C21H15N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9B8J
FormulaC21H15N6
IUPAC InChI Key
DGHVTAAVGLRTOA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16N6/c22-21-23-10-9-19(25-21)24-16-7-8-18-17(12-16)20(27-26-18)15-6-5-13-3-1-2-4-14(13)11-15/h1-12,24H,(H2,22,23)(H,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C]1=NC=CC(=[N]=1)Nc1ccc2c(c1)c(n[nH]2)c1ccc2c(c1)cccc2
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1713929
ChEMBL ID 590834
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:20:37 (hh:mm:ss)

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