1-nitro-3-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylguanidine
Formula:C14H12N6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-nitro-3-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylguanidine is a drug-like molecule.
| MolName | 1-nitro-3-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylguanidine |
| MolecularFormula | C14H12N6O4 |
| Smiles | [O-][N+](c1ccc(/C=N\N/C(/N[N+]([O-])=O)=N/c2ccccc2)cc1)=O |
| InChI | InChI=1S/C14H12N6O4/c21-19(22)13-8-6-11(7-9-13)10-15-17-14(18-20(23)24)16-12-4-2-1-3-5-12/h1-10H,(H2,16,17,18) |
| InChIK | PZGUFKSGIPUYQW-UHFFFAOYSA-N |
| TotalMolweight | 328.287 |
| Molweight | 328.287 |
| MonoisotopicMass | 328.092004 |
| CLogP | 1.197 |
| CLogS | -5.301 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 251.01 |
| Relative PSA | 0.4254 |
| PolarSurfaceArea | 140.42 |
| Druglikeness | -2.3275 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; N-nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-nitro-3-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylguanidine | 2 - 1-nitro-3-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylguanidine
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