[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]urea
Formula:C12H11N5O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]urea is a drug-like molecule.
| MolName | [(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]urea |
| MolecularFormula | C12H11N5O |
| Smiles | NC(N/N=C\c1cn(CC#N)c2c1cccc2)=O |
| InChI | InChI=1S/C12H11N5O/c13-5-6-17-8-9(7-15-16-12(14)18)10-3-1-2-4-11(10)17/h1-4,7-8H,6H2,(H3,14,16,18) |
| InChIK | HLTFODCRHRODQD-UHFFFAOYSA-N |
| TotalMolweight | 241.253 |
| Molweight | 241.253 |
| MonoisotopicMass | 241.09636 |
| CLogP | 0.8091 |
| CLogS | -3.155 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 195.02 |
| Relative PSA | 0.36771 |
| PolarSurfaceArea | 96.2 |
| Druglikeness | 1.7297 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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