N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-4-nitrobenzamide
Formula:C18H13N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-4-nitrobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-4-nitrobenzamide |
| MolecularFormula | C18H13N5O3 |
| Smiles | N#CCn1c(cccc2)c2c(/C=N\NC(c(cc2)ccc2[N+]([O-])=O)=O)c1 |
| InChI | InChI=1S/C18H13N5O3/c19-9-10-22-12-14(16-3-1-2-4-17(16)22)11-20-21-18(24)13-5-7-15(8-6-13)23(25)26/h1-8,11-12H,10H2,(H,21,24) |
| InChIK | RITXCLNPHYPAAZ-UHFFFAOYSA-N |
| TotalMolweight | 347.333 |
| Molweight | 347.333 |
| MonoisotopicMass | 347.10184 |
| CLogP | 1.9538 |
| CLogS | -4.522 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 269.93 |
| Relative PSA | 0.32179 |
| PolarSurfaceArea | 116 |
| Druglikeness | -3.2847 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-4-nitrobenzamide | 2 - N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-4-nitrobenzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off