5-nitro-4-N-[(Z)-quinolin-6-ylmethylideneamino]pyrimidine-4,6-diamine
Formula:C14H11N7O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-nitro-4-N-[(Z)-quinolin-6-ylmethylideneamino]pyrimidine-4,6-diamine is a drug-like molecule.
| MolName | 5-nitro-4-N-[(Z)-quinolin-6-ylmethylideneamino]pyrimidine-4,6-diamine |
| MolecularFormula | C14H11N7O2 |
| Smiles | Nc1ncnc(N/N=C\c2cc3cccnc3cc2)c1[N+]([O-])=O |
| InChI | InChI=1S/C14H11N7O2/c15-13-12(21(22)23)14(18-8-17-13)20-19-7-9-3-4-11-10(6-9)2-1-5-16-11/h1-8H,(H3,15,17,18,20) |
| InChIK | IRAHHUFKUFDSQR-UHFFFAOYSA-N |
| TotalMolweight | 309.288 |
| Molweight | 309.288 |
| MonoisotopicMass | 309.097423 |
| CLogP | 2.6976 |
| CLogS | -4.437 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 232.31 |
| Relative PSA | 0.43722 |
| PolarSurfaceArea | 134.9 |
| Druglikeness | -3.2058 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-nitro-4-N-[(Z)-quinolin-6-ylmethylideneamino]pyrimidine-4,6-diamine | 2 - 5-nitro-4-N-[(Z)-quinolin-6-ylmethylideneamino]pyrimidine-4,6-diamine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off