(4-chloro-3-nitro-phenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
Inhibitor information
- CovInDB Inhibitor
- CI006673
- Name
- (4-chloro-3-nitro-phenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
- Molecular Formula
- C17H15Cl2N3O3
- Molecular Weight
- 379.0490467 g/mol
- Structure
-
- IUPAC Name
- (4-chloro-3-nitro-phenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
- InChI
- InChI=1S/C17H15Cl2N3O3/c18-13-3-1-2-4-15(13)20-7-9-21(10-8-20)17(23)12-5-6-14(19)16(11-12)22(24)25/h1-6,11H,7-10H2
- InChI Key
- DJEGSYRHVUNVFR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2Cl)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
379.0490467 g/mol
Computed by RDKit
- logP
-
3.72
Computed by ALOGPS
- logS
-
-5.392
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
66.69 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.