Common name
N-(cyanomethyl)formamide
IUPAC name
N-(cyanomethyl)formamide
SMILES
N(C=O)CC#N
Common name
N-(cyanomethyl)formamide
IUPAC name
N-(cyanomethyl)formamide
SMILES
N(C=O)CC#N
INCHI
InChI=1S/C3H4N2O/c4-1-2-5-3-6/h3H,2H2,(H,5,6)
FORMULA
C3H4N2O
Common name
N-(cyanomethyl)formamide
IUPAC name
N-(cyanomethyl)formamide
Molecular weight
84.077
clogP
-0.522
clogS
-0.261
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
52.89
Number of Rings
0
Rotatable Bond
2
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b58_ligand_2_55.mol2 | 1b58 | 0.642857 | -5.76 | C(C)NC=O | 5 |
| 2vie_ligand_2_14.mol2 | 2vie | 0.642857 | -5.76 | CCNC=O | 5 |
| 2vnm_ligand_2_38.mol2 | 2vnm | 0.642857 | -5.76 | C(=O)NCC | 5 |
| 2vnn_ligand_2_17.mol2 | 2vnn | 0.642857 | -5.76 | CCNC=O | 5 |
| 1j1a_ligand_2_77.mol2 | 1j1a | 0.642857 | -5.75 | CCNC=O | 5 |
| 2wf1_ligand_2_17.mol2 | 2wf1 | 0.642857 | -5.75 | C(=O)NCC | 5 |
| 2ydv_ligand_1_1.mol2 | 2ydv | 0.642857 | -5.75 | C(C)NC=O | 5 |
| 2b8l_ligand_2_27.mol2 | 2b8l | 0.642857 | -5.74 | C(NC=O)C | 5 |
| 2vkm_ligand_2_50.mol2 | 2vkm | 0.642857 | -5.74 | C(=O)NCC | 5 |
1466 ,
147
