C19H17N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8L03
FormulaC19H17N4O2
IUPAC InChI Key
NKKFKJIXNHQHOV-ATVHPVEESA-N
IUPAC InChI
InChI=1S/C19H18N4O2/c24-13-22-8-10-23(11-9-22)15-5-3-14(4-6-15)12-17-16-2-1-7-20-18(16)21-19(17)25/h1-7,12-13H,8-11H2,(H,20,21,25)/b17-12-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CN1CCN(CC1)c1ccc(cc1)/C=C/1\C(=O)Nc2c1cccn2
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1755097
ChEMBL ID 3356288
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:02:44 (hh:mm:ss)

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