C19H16N6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X9GQ
FormulaC19H16N6O2
IUPAC InChI Key
UWBNGVSYYZGGKW-HAVVHWLPSA-N
IUPAC InChI
InChI=1S/C19H17N6O2/c1-27-14-9-5-8-13(10-14)22-23-17-18(20)24-25-16(26)11-15(21-19(17)25)12-6-3-2-4-7-12/h2-11,22,26H,1H3,(H2,20,24)/b23-17+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)C1=[N]=C2N(C(=C1)O)N=C(N)/C/2=N\Nc1cccc(c1)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727313
ChEMBL ID 1495998
Visibility Public
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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 Time23:40:05 (hh:mm:ss)

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