C10H8N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FZDS
FormulaC10H8N4O3
IUPAC InChI Key
RDHWNHOFYJWDPT-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C10H8N4O3/c15-7-10(14-9(17)12-7)5-3-1-2-4-6(5)11-8(16)13-10/h1-4H,(H2,11,13,16)(H2,12,14,15,17)/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NC(=O)[C@]2(N1)NC(=O)Nc1c2cccc1
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID72424
ChEMBL ID 63855
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time13:02:06 (hh:mm:ss)

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