N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
Formula:C18H22N8O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is a drug-like molecule.
| MolName | N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine |
| MolecularFormula | C18H22N8O2 |
| Smiles | [O-][N+](c1c(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cccc1)=O |
| InChI | InChI=1S/C18H22N8O2/c27-26(28)15-8-2-1-7-14(15)13-19-23-16-20-17(24-9-3-4-10-24)22-18(21-16)25-11-5-6-12-25/h1-2,7-8,13H,3-6,9-12H2,(H,20,21,22,23) |
| InChIK | KUDKJCKNGZBYHE-UHFFFAOYSA-N |
| TotalMolweight | 382.427 |
| Molweight | 382.427 |
| MonoisotopicMass | 382.186572 |
| CLogP | 3.8117 |
| CLogS | -5.239 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 292.87 |
| Relative PSA | 0.31891 |
| PolarSurfaceArea | 115.36 |
| Druglikeness | -1.0912 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 9 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine | 2 - N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
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