1-nitro-2-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]guanidine
Formula:C12H11N7O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-nitro-2-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]guanidine is not a drug-like molecule.
| MolName | 1-nitro-2-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]guanidine |
| MolecularFormula | C12H11N7O4 |
| Smiles | N/C(/N[N+]([O-])=O)=N\N=C/c1cccn1-c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C12H11N7O4/c13-12(16-19(22)23)15-14-8-11-2-1-7-17(11)9-3-5-10(6-4-9)18(20)21/h1-8H,(H3,13,15,16) |
| InChIK | XCQCJIVJTGCKLH-UHFFFAOYSA-N |
| TotalMolweight | 317.264 |
| Molweight | 317.264 |
| MonoisotopicMass | 317.087253 |
| CLogP | -0.044 |
| CLogS | -6.596 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 237.27 |
| Relative PSA | 0.49505 |
| PolarSurfaceArea | 159.34 |
| Druglikeness | -1.6515 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde; N-nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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