4-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine
Formula:C12H10N6O3F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine is a drug-like molecule.
| MolName | 4-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine |
| MolecularFormula | C12H10N6O3F2 |
| Smiles | Nc(ncnc1N/N=C\c(cccc2)c2OC(F)F)c1[N+]([O-])=O |
| InChI | InChI=1S/C12H10F2N6O3/c13-12(14)23-8-4-2-1-3-7(8)5-18-19-11-9(20(21)22)10(15)16-6-17-11/h1-6,12H,(H3,15,16,17,19) |
| InChIK | LJYOMYUSJYFCPG-UHFFFAOYSA-N |
| TotalMolweight | 324.246 |
| Molweight | 324.246 |
| MonoisotopicMass | 324.078245 |
| CLogP | 2.551 |
| CLogS | -4.353 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 234.15 |
| Relative PSA | 0.42964 |
| PolarSurfaceArea | 131.24 |
| Druglikeness | -6.0257 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine | 2 - 4-N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off