N-[(Z)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide
Formula:C22H15N9O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide |
| MolecularFormula | C22H15N9O2S |
| Smiles | O=C(c1ccncc1)N/N=C\C(C(N(C=CC=C1)C1=N1)=O)=C1Sc1nnnn1-c1ccccc1 |
| InChI | InChI=1S/C22H15N9O2S/c32-19(15-9-11-23-12-10-15)26-24-14-17-20(25-18-8-4-5-13-30(18)21(17)33)34-22-27-28-29-31(22)16-6-2-1-3-7-16/h1-14H,(H,26,32) |
| InChIK | ZWPFJIAQZRQCHR-UHFFFAOYSA-N |
| TotalMolweight | 469.488 |
| Molweight | 469.488 |
| MonoisotopicMass | 469.106941 |
| CLogP | 0.8044 |
| CLogS | -4.373 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 348.42 |
| Relative PSA | 0.37986 |
| PolarSurfaceArea | 155.92 |
| Druglikeness | 5.2595 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide | 2 - N-[(Z)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide
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