N'-(1,4-dioxo-2-naphthyl)pyridine-4-carbohydrazide
Inhibitor information
- CovInDB Inhibitor
- CI007075
- Name
- N'-(1,4-dioxo-2-naphthyl)pyridine-4-carbohydrazide
- Molecular Formula
- C16H11N3O3
- Molecular Weight
- 293.0800412 g/mol
- Structure
-
- IUPAC Name
- N'-(1,4-dioxo-2-naphthyl)pyridine-4-carbohydrazide
- InChI
- InChI=1S/C16H11N3O3/c20-14-9-13(15(21)12-4-2-1-3-11(12)14)18-19-16(22)10-5-7-17-8-6-10/h1-9,18H,(H,19,22)
- InChI Key
- BLPSOVCUUGYMIP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNC1=CC(=O)c2ccccc2C1=O)c1ccncc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
293.0800412 g/mol
Computed by RDKit
- logP
-
1.27
Computed by ALOGPS
- logS
-
-3.72
Computed by ALOGPS
- Heavy Atom Count
-
22
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
88.16 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.