2-[[3-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile
Formula:C22H16N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[3-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[3-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile |
| MolecularFormula | C22H16N6O2 |
| Smiles | N#Cc1c(Cn2c(cccc3)c3c(/C=N\Nc(cc3)ncc3[N+]([O-])=O)c2)cccc1 |
| InChI | InChI=1S/C22H16N6O2/c23-11-16-5-1-2-6-17(16)14-27-15-18(20-7-3-4-8-21(20)27)12-25-26-22-10-9-19(13-24-22)28(29)30/h1-10,12-13,15H,14H2,(H,24,26) |
| InChIK | MWCKNBCIKNGDDP-UHFFFAOYSA-N |
| TotalMolweight | 396.409 |
| Molweight | 396.409 |
| MonoisotopicMass | 396.133474 |
| CLogP | 4.6351 |
| CLogS | -5.09 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 310.7 |
| Relative PSA | 0.2729 |
| PolarSurfaceArea | 111.82 |
| Druglikeness | -5.251 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[3-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile | 2 - 2-[[3-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile
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