Common name
(1R,5S)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
IUPAC name
(1R,5S)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILES
C[C@]12C(=O)NC(=O)[C@]1(C2)C
Common name
(1R,5S)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
IUPAC name
(1R,5S)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILES
C[C@]12C(=O)NC(=O)[C@]1(C2)C
INCHI
InChI=1S/C7H9NO2/c1-6-3-7(6,2)5(10)8-4(6)9/h3H2,1-2H3,(H,8,9,10)/t6-,7+
FORMULA
C7H9NO2
Common name
(1R,5S)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
IUPAC name
(1R,5S)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
Molecular weight
139.152
clogP
1.304
clogS
-1.814
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
46.17
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03091 | procymidone |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ko7_ligand_1_0.mol2 | 2ko7 | 0.857143 | -5.60 | N1(C(=O)CCCC1=O)C | 9 |
| 4wt2_ligand_4_260.mol2 | 4wt2 | 0.833333 | -6.99 | [C@@H](N1CCCC(C1=O)(C)C)(C)C1CC1 | 14 |
| 4ode_ligand_4_142.mol2 | 4ode | 0.833333 | -6.97 | C1(CC1)[C@@H](C)N1C(=O)C(CCC1)(C)C | 14 |
| 4wt2_ligand_3_109.mol2 | 4wt2 | 0.833333 | -6.76 | C(N1CCCC(C1=O)(C)C)C1CC1 | 13 |
| 4ode_ligand_3_67.mol2 | 4ode | 0.833333 | -6.74 | C1(CC1)CN1C(=O)C(C)(CCC1)C | 13 |
| 4ogn_ligand_4_71.mol2 | 4ogn | 0.833333 | -6.74 | [C@H](C1CC1)(C)N1C(=O)C(CCC1)(C)C | 14 |
| 4wt2_ligand_3_130.mol2 | 4wt2 | 0.833333 | -6.72 | [C@@H](N1CCC[C@H](C1=O)C)(C)C1CC1 | 13 |
| 4ode_ligand_3_64.mol2 | 4ode | 0.833333 | -6.71 | C1(CC1)[C@@H](C)N1C(=O)[C@@H](CCC1)C | 13 |
| 4ogn_ligand_3_34.mol2 | 4ogn | 0.833333 | -6.55 | C(C1CC1)N1C(=O)C(CCC1)(C)C | 13 |
| 4wt2_ligand_2_34.mol2 | 4wt2 | 0.833333 | -6.50 | C(N1CCC[C@H](C1=O)C)C1CC1 | 12 |
114 ,
12
