General Information of the Compound
| Compound ID |
CP0494731
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| Compound Name |
4-((3-oxo-3,5,6,7,8,9-hexahydro-2H-pyridazino[4,3-d]azepin-2-yl)methyl)benzonitrile
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| Structure |
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| Formula |
C16H16N4O
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| Molecular Weight |
280.331
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| Canonical SMILES |
O=c1cc2CCNCCc2nn1Cc1ccc(cc1)C#N
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| InChI |
InChI=1S/C16H16N4O/c17-10-12-1-3-13(4-2-12)11-20-16(21)9-14-5-7-18-8-6-15(14)19-20/h1-4,9,18H,5-8,11H2
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| InChIKey |
AIPWHVDDZUPBMQ-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound