2-[(Z)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine
Formula:C15H13N5O3Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[(Z)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine is a drug-like molecule.
| MolName | 2-[(Z)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine |
| MolecularFormula | C15H13N5O3Br2 |
| Smiles | NC(N)=N/N=C\c1cc(Br)cc(Br)c1OCc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C15H13Br2N5O3/c16-11-5-10(7-20-21-15(18)19)14(13(17)6-11)25-8-9-1-3-12(4-2-9)22(23)24/h1-7H,8H2,(H4,18,19,21) |
| InChIK | ZUQYMOJPJREUID-UHFFFAOYSA-N |
| TotalMolweight | 471.108 |
| Molweight | 471.108 |
| MonoisotopicMass | 468.938512 |
| CLogP | 3.1337 |
| CLogS | -6.459 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 282.48 |
| Relative PSA | 0.3327 |
| PolarSurfaceArea | 131.81 |
| Druglikeness | -6.0078 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine | 2 - 2-[(Z)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine
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