1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide
Formula:C24H15N9O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide |
| MolecularFormula | C24H15N9O4 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C2/c(cc(cc3)[N+]([O-])=O)c3-c3c2cccc3)=O)c1-c1ccccc1 |
| InChI | InChI=1S/C24H15N9O4/c25-22-23(30-37-29-22)32-21(13-6-2-1-3-7-13)20(27-31-32)24(34)28-26-19-17-9-5-4-8-15(17)16-11-10-14(33(35)36)12-18(16)19/h1-12H,(H2,25,29)(H,28,34) |
| InChIK | CVFNBNIVTFEJAI-UHFFFAOYSA-N |
| TotalMolweight | 493.442 |
| Molweight | 493.442 |
| MonoisotopicMass | 493.124701 |
| CLogP | 4.107 |
| CLogS | -6.442 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 357.1 |
| Relative PSA | 0.41042 |
| PolarSurfaceArea | 182.93 |
| Druglikeness | -3.99 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone |
| Shape Index | 0.40541 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-nitrofluoren-9-ylidene)amino]-5-phenyltriazole-4-carboxamide
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