2-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-1-nitroguanidine
Formula:C17H15N6O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-1-nitroguanidine is a drug-like molecule.
| MolName | 2-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-1-nitroguanidine |
| MolecularFormula | C17H15N6O2Br |
| Smiles | N/C(/N[N+]([O-])=O)=N/N=C\c1cn(Cc(cc2)ccc2Br)c2c1cccc2 |
| InChI | InChI=1S/C17H15BrN6O2/c18-14-7-5-12(6-8-14)10-23-11-13(15-3-1-2-4-16(15)23)9-20-21-17(19)22-24(25)26/h1-9,11H,10H2,(H3,19,21,22) |
| InChIK | CAXKYAMHYUTOBE-UHFFFAOYSA-N |
| TotalMolweight | 415.25 |
| Molweight | 415.25 |
| MonoisotopicMass | 414.043985 |
| CLogP | 2.8936 |
| CLogS | -5.611 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 280.59 |
| Relative PSA | 0.3102 |
| PolarSurfaceArea | 113.52 |
| Druglikeness | -0.4799 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde; N-nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-1-nitroguanidine | 2 - 2-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-1-nitroguanidine
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