Common name
1H-pyrrole-2,5-dione
IUPAC name
1H-pyrrole-2,5-dione
SMILES
C1=CC(=O)NC1=O
Common name
1H-pyrrole-2,5-dione
IUPAC name
1H-pyrrole-2,5-dione
SMILES
C1=CC(=O)NC1=O
INCHI
InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)
FORMULA
C4H3NO2
Common name
1H-pyrrole-2,5-dione
IUPAC name
1H-pyrrole-2,5-dione
Molecular weight
97.072
clogP
0.341
clogS
-0.266
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
46.17
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03207 | dimetachlone |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1q4l_ligand_frag_1.mol2 | 1q4l | 1 | -6.02 | C1=CC(=O)NC1=O | 7 |
| 1xws_ligand_frag_5.mol2 | 1xws | 1 | -5.93 | C1=CC(=O)NC1=O | 7 |
| 4o7a_ligand_frag_1.mol2 | 4o7a | 1 | -5.60 | C1=CC(=O)NC1=O | 7 |
| 1bim_ligand_frag_12.mol2 | 1bim | 0.731707 | -6.18 | N1(C(=O)C=CC1(C)C)C | 9 |
| 1bsk_ligand_5_341.mol2 | 1bsk | 0.542857 | -6.25 | CCNC(=O)/C=C\C | 8 |
| 2qhz_ligand_2_9.mol2 | 2qhz | 0.542857 | -6.21 | C(=C\C(=O)NCC)\C | 8 |
| 4u0g_ligand_3_15.mol2 | 4u0g | 0.542857 | -6.14 | O=C(/C=C/C)NCC | 8 |
| 1bsk_ligand_4_205.mol2 | 1bsk | 0.515152 | -6.04 | CNC(=O)/C=C\C | 7 |
| 2qhz_ligand_1_1.mol2 | 2qhz | 0.515152 | -5.94 | C(=C\C(=O)NC)\C | 7 |
| 4u0g_ligand_2_3.mol2 | 4u0g | 0.515152 | -5.88 | O=C(/C=C/C)NC | 7 |
100 ,
11
