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 |
|---|---|---|---|---|---|
| 4x6i_ligand_1_0.mol2 | 4x6i | 1 | -5.23 | C(=O)NCC#N | 6 |
| 4m3b_ligand_2_4.mol2 | 4m3b | 0.642857 | -6.02 | C(NC=O)C | 5 |
| 4m3d_ligand_2_25.mol2 | 4m3d | 0.642857 | -5.99 | C(=O)NCC | 5 |
| 4m3e_ligand_2_8.mol2 | 4m3e | 0.642857 | -5.97 | CCNC=O | 5 |
| 1oth_ligand_2_9.mol2 | 1oth | 0.642857 | -5.96 | CCNC=O | 5 |
| 3i1y_ligand_2_2.mol2 | 3i1y | 0.642857 | -5.90 | C(NC=O)C | 5 |
| 1qf1_ligand_2_36.mol2 | 1qf1 | 0.642857 | -5.89 | C(=O)NCC | 5 |
| 2xfk_ligand_2_42.mol2 | 2xfk | 0.642857 | -5.87 | C(=O)NCC | 5 |
| 3i28_ligand_2_11.mol2 | 3i28 | 0.642857 | -5.87 | C(=O)NCC | 5 |
| 1qf0_ligand_2_25.mol2 | 1qf0 | 0.642857 | -5.86 | C(=O)NCC | 5 |
1466 ,
147
