Common name
prop-2-enenitrile
IUPAC name
prop-2-enenitrile
SMILES
C=CC#N
Common name
prop-2-enenitrile
IUPAC name
prop-2-enenitrile
SMILES
C=CC#N
INCHI
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
FORMULA
C3H3N
Common name
prop-2-enenitrile
IUPAC name
prop-2-enenitrile
Molecular weight
53.063
clogP
0.157
clogS
-0.213
Frequency
0.0007
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01544 | Rilpivirine |
|
Anti-HIV Agents; Reverse Transcriptase Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Non-Nucleoside Reverse Transcriptase Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Treatment of HIV-1 infections in treatment-naive patients with HIV-1 RNA |
| FDBD01936 | acrylonitrile |
|
Insecticide | Insecticide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4h4m_ligand_frag_4.mol2 | 4h4m | 1 | -5.77 | C=CC#N | 4 |
| 4dgo_ligand_frag_0.mol2 | 4dgo | 1 | -5.59 | N#CC=C | 4 |
| 1pzp_ligand_1_4.mol2 | 1pzp | 1 | -5.18 | C(=C)C#N | 4 |
| 3dzt_ligand_1_8.mol2 | 3dzt | 0.5 | -5.96 | C(=C)C | 3 |
| 2a2g_ligand_frag_1.mol2 | 2a2g | 0.5 | -5.91 | C(=C)C | 3 |
| 3dzt_ligand_1_9.mol2 | 3dzt | 0.5 | -5.91 | C=CC | 3 |
250 ,
26
