N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine
Formula:C16H12N5O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine is a drug-like molecule.
| MolName | N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-5-nitropyridin-2-amine |
| MolecularFormula | C16H12N5O2Br |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c1cccn1-c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C16H12BrN5O2/c17-12-3-5-13(6-4-12)21-9-1-2-14(21)11-19-20-16-8-7-15(10-18-16)22(23)24/h1-11H,(H,18,20) |
| InChIK | PLEKPXADMCCCEG-UHFFFAOYSA-N |
| TotalMolweight | 386.208 |
| Molweight | 386.208 |
| MonoisotopicMass | 385.017436 |
| CLogP | 4.2339 |
| CLogS | -6.51 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 259.26 |
| Relative PSA | 0.27474 |
| PolarSurfaceArea | 88.03 |
| Druglikeness | -3.3367 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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