N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
Formula:C22H23N8O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine |
| MolecularFormula | C22H23N8O5Cl |
| Smiles | [O-][N+](c(cc1)cc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1Cl)=O |
| InChI | InChI=1S/C22H23ClN8O5/c23-18-3-1-15(31(32)33)13-17(18)19-4-2-16(36-19)14-24-28-20-25-21(29-5-9-34-10-6-29)27-22(26-20)30-7-11-35-12-8-30/h1-4,13-14H,5-12H2,(H,25,26,27,28) |
| InChIK | WYRMMVMVJHDTDZ-UHFFFAOYSA-N |
| TotalMolweight | 514.929 |
| Molweight | 514.929 |
| MonoisotopicMass | 514.147994 |
| CLogP | 3.7126 |
| CLogS | -6.197 |
| H Acceptors | 13 |
| H Donors | 1 |
| TotalSurfaceArea | 377.74 |
| Relative PSA | 0.33756 |
| PolarSurfaceArea | 146.96 |
| Druglikeness | 0.11908 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 11 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine | 2 - N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
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