N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
Formula:C17H17N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide is a drug-like molecule.
| MolName | N-[(E)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide |
| MolecularFormula | C17H17N5O3 |
| Smiles | [O-][N+](c(cc(/C=N/NC(c1ncccc1)=O)cc1)c1N1CCCC1)=O |
| InChI | InChI=1S/C17H17N5O3/c23-17(14-5-1-2-8-18-14)20-19-12-13-6-7-15(16(11-13)22(24)25)21-9-3-4-10-21/h1-2,5-8,11-12H,3-4,9-10H2,(H,20,23) |
| InChIK | LWPKVAPLYCNFTC-UHFFFAOYSA-N |
| TotalMolweight | 339.354 |
| Molweight | 339.354 |
| MonoisotopicMass | 339.13314 |
| CLogP | 1.8241 |
| CLogS | -4.132 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 261.26 |
| Relative PSA | 0.30984 |
| PolarSurfaceArea | 103.41 |
| Druglikeness | 0.74185 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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