2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C21H21N8O2Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C21H21N8O2Cl |
| Smiles | [O-][N+](c(cc1)cc(/C=N/Nc2nc(N3CCCCC3)nc(Nc3ccccc3)n2)c1Cl)=O |
| InChI | InChI=1S/C21H21ClN8O2/c22-18-10-9-17(30(31)32)13-15(18)14-23-28-20-25-19(24-16-7-3-1-4-8-16)26-21(27-20)29-11-5-2-6-12-29/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H2,24,25,26,27,28) |
| InChIK | KFDVFGFDTZYPKY-UHFFFAOYSA-N |
| TotalMolweight | 452.905 |
| Molweight | 452.905 |
| MonoisotopicMass | 452.147599 |
| CLogP | 5.7991 |
| CLogS | -7.101 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 341.43 |
| Relative PSA | 0.29672 |
| PolarSurfaceArea | 124.15 |
| Druglikeness | -2.3787 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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