Common name
(3R)-3H-pyrrol-1-ium-3-carbonitrile
IUPAC name
(3R)-3H-pyrrol-1-ium-3-carbonitrile
SMILES
[H][N]1=CC(C=C1)C#N
Common name
(3R)-3H-pyrrol-1-ium-3-carbonitrile
IUPAC name
(3R)-3H-pyrrol-1-ium-3-carbonitrile
SMILES
[H][N]1=CC(C=C1)C#N
INCHI
InChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4-5H/p+1
FORMULA
C5H4N2
Common name
(3R)-3H-pyrrol-1-ium-3-carbonitrile
IUPAC name
(3R)-3H-pyrrol-1-ium-3-carbonitrile
Molecular weight
92.099
clogP
1.095
clogS
-0.097
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
36.15
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03208 | fenpiclonil |
|
Fungicide | Fungicide |
| FDBD03209 | fludioxonil |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d3q_ligand_frag_8.mol2 | 1d3q | 0.818182 | -5.67 | C1C=C[NH]=C1 | 5 |
| 4b77_ligand_frag_2.mol2 | 4b77 | 0.754098 | -5.65 | C1=CCC(=[NH]1)N | 6 |
| 1npv_ligand_frag_4.mol2 | 1npv | 0.714286 | -5.35 | C1=NC=CC1=O | 6 |
| 1npa_ligand_frag_2.mol2 | 1npa | 0.714286 | -5.34 | C1=CN=CC1=O | 6 |
| 1npw_ligand_frag_4.mol2 | 1npw | 0.714286 | -5.34 | C1=NC=CC1=O | 6 |
| 1npv_ligand_1_8.mol2 | 1npv | 0.270588 | -7.35 | C1=NC=C(C1=O)[C@@H]1CNC(=O)c2c1cccc2 | 17 |
| 2bbb_ligand_frag_4.mol2 | 2bbb | 0.260274 | -5.43 | C1C(=O)CC=N1 | 6 |
| 4e5w_ligand_frag_3.mol2 | 4e5w | 0.255102 | -6.86 | [nH+]1c[nH]c2c1[C@@H]1C=CN=C1N=C2 | 12 |
100 ,
11
