(NE)-N'-[(1-benzylbenzimidazol-2-yl)amino]-N-(1-benzylbenzimidazol-2-yl)imino-1-nitro-N-oxido-N-oxomethanimidamide
Formula:C29H23N9O2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
(NE)-N'-[(1-benzylbenzimidazol-2-yl)amino]-N-(1-benzylbenzimidazol-2-yl)imino-1-nitro-N-oxido-N-oxomethanimidamide is not a drug-like molecule.
| MolName | (NE)-N'-[(1-benzylbenzimidazol-2-yl)amino]-N-(1-benzylbenzimidazol-2-yl)imino-1-nitro-N-oxido-N-oxomethanimidamide |
| MolecularFormula | C29H23N9O2 |
| Smiles | [O-][N+](/C(/N=N/c1nc(cccc2)c2n1Cc1ccccc1)=N\Nc1nc(cccc2)c2n1Cc1ccccc1)=O |
| InChI | InChI=1S/C29H23N9O2/c39-38(40)29(34-32-27-30-23-15-7-9-17-25(23)36(27)19-21-11-3-1-4-12-21)35-33-28-31-24-16-8-10-18-26(24)37(28)20-22-13-5-2-6-14-22/h1-18H,19-20H2,(H,30,32) |
| InChIK | XFDIUBLOGSNUMU-UHFFFAOYSA-N |
| TotalMolweight | 529.563 |
| Molweight | 529.563 |
| MonoisotopicMass | 529.197471 |
| CLogP | 6.8595 |
| CLogS | -6.272 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 406.3 |
| Relative PSA | 0.27588 |
| PolarSurfaceArea | 130.57 |
| Druglikeness | -6.1125 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | azo |
| Shape Index | 0.475 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 30 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (NE)-N'-[(1-benzylbenzimidazol-2-yl)amino]-N-(1-benzylbenzimidazol-2-yl)imino-1-nitro-N-oxido-N-oxomethanimidamide | 2 - (NE)-N'-[(1-benzylbenzimidazol-2-yl)amino]-N-(1-benzylbenzimidazol-2-yl)imino-1-nitro-N-oxido-N-oxomethanimidamide
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