4-morpholin-4-yl-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
Formula:C18H22N8O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-morpholin-4-yl-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | 4-morpholin-4-yl-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine |
| MolecularFormula | C18H22N8O3 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCCC3)n2)cc1)=O |
| InChI | InChI=1S/C18H22N8O3/c27-26(28)15-5-3-14(4-6-15)13-19-23-16-20-17(24-7-1-2-8-24)22-18(21-16)25-9-11-29-12-10-25/h3-6,13H,1-2,7-12H2,(H,20,21,22,23) |
| InChIK | ZYGIASIQRKUSND-UHFFFAOYSA-N |
| TotalMolweight | 398.426 |
| Molweight | 398.426 |
| MonoisotopicMass | 398.181487 |
| CLogP | 2.9897 |
| CLogS | -4.62 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 302.87 |
| Relative PSA | 0.3414 |
| PolarSurfaceArea | 124.59 |
| Druglikeness | -2.0792 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-morpholin-4-yl-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine | 2 - 4-morpholin-4-yl-N-[(Z)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
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