C18H18N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZHP4
FormulaC18H18N4O3
IUPAC InChI Key
XTNSCPWTTUBJFS-UZYVYHOESA-N
IUPAC InChI
InChI=1S/C18H18N4O3/c1-12-9-13(2)22(20-12)18(21-23)14-7-8-17(19-11-14)25-16-6-4-5-15(10-16)24-3/h4-11,23H,1-3H3/b21-18-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O/N=C(\n1nc(cc1C)C)/C1=CC=[C](=[N]=C1)Oc1cccc(c1)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1737530
ChEMBL ID 1858888
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:51:49 (hh:mm:ss)

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