Molecular Properties | |
SMILES: | CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N |
MW: | 259.11 |
Fraction sp3: | 0.42 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 111.69 |
cLogP: | 0.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
Filter70_AlkylCN2
aliphatic ester, not lactones
too many cyano Groups (>1)
Ester
Long aliphatic chain
geminal_dinitriles
MAR-TRE-85681e92-35
0.397
MAR-TRE-85681e92-57
0.397
MAR-TRE-85681e92-73
0.383
MAR-TRE-85681e92-92
0.356
MAR-TRE-85681e92-88
0.349
MAR-TRE-85681e92-83
0.345
MAR-TRE-85681e92-52
0.333
MAR-TRE-85681e92-74
0.333
MAR-TRE-e82e6c98-13
0.329
MAR-TRE-85681e92-51
0.329
MAR-TRE-85681e92-91
0.329
MAR-TRE-85681e92-55
0.323
MAR-TRE-85681e92-70
0.319
MAR-TRE-85681e92-46
0.315
MAR-TRE-a9136c7b-58
0.305
MAR-TRE-85681e92-40
0.303
MAR-TRE-85681e92-42
0.303
MAR-TRE-85681e92-29
0.301
MAR-TRE-85681e92-93
0.295
MAR-TRE-85681e92-39
0.294
MAR-TRE-9d18ae8c-87
0.293
MAR-TRE-85681e92-49
0.290
MAR-TRE-85681e92-84
0.289
MAR-TRE-e82e6c98-71
0.289
MAR-TRE-85681e92-45
0.289
MAR-TRE-85681e92-38
0.286
MAR-TRE-85681e92-78
0.286
MAR-TRE-85681e92-34
0.284
UNK-CYC-68f84b31-83
0.283
MAR-TRE-87acfbcc-13
0.275
MAR-TRE-85681e92-71
0.275
MAR-TRE-c317dd82-34
0.275
MAR-TRE-be9ff7d2-3
0.273
MAK-UNK-ed378e62-42
0.270
MAR-TRE-92684b97-71
0.269
MAR-TRE-e82e6c98-65
0.269
MAR-TRE-85681e92-22
0.269
MAR-TRE-85681e92-85
0.268
MAR-TRE-e82e6c98-77
0.267
MAR-TRE-c317dd82-94
0.266
MAR-TRE-85681e92-56
0.266
MAR-TRE-85681e92-20
0.264
MAR-TRE-1c920f6f-68
0.263
MAR-TRE-a9136c7b-98
0.263
MAR-TRE-66ac689e-84
0.259
MAR-TRE-e82e6c98-34
0.259
MAR-TRE-92684b97-2
0.256
MAR-TRE-85681e92-64
0.256
MAR-TRE-85681e92-60
0.256
MAR-TRE-a3327163-5
0.256
MAR-TRE-85681e92-61
0.254
BEN-DND-03406596-11
0.254
BEN-DND-93268d01-1
0.254
BEN-DND-03406596-4
0.254
BEN-DND-03406596-12
0.254
MAR-TRE-4f781e27-70
0.253
MAR-TRE-87acfbcc-82
0.253
MAR-TRE-87acfbcc-27
0.253
MAR-TRE-e82e6c98-43
0.253
MAR-TRE-92684b97-63
0.253
MAR-TRE-66ac689e-95
0.253
MAR-TRE-92684b97-76
0.253
MAR-TRE-8190bb11-87
0.253
MAR-TRE-c317dd82-21
0.250
MAR-TRE-e82e6c98-7
0.250
MAR-TRE-799db12b-91
0.250
MAR-TRE-799db12b-46
0.250
MAR-TRE-66ac689e-80
0.250
MAR-TRE-92684b97-56
0.250
MAR-TRE-92684b97-86
0.250
MAR-TRE-9d18ae8c-40
0.250
JOH-IMS-4b4cc7e6-4
0.250
MAR-TRE-87acfbcc-12
0.250
MAR-TRE-0fda4e82-80
0.250
MAR-TRE-c317dd82-43
0.250
MAR-TRE-a9136c7b-91
0.247
MAR-TRE-799db12b-63
0.247
MAR-TRE-be9ff7d2-49
0.247
MAR-TRE-c317dd82-48
0.247
MAR-TRE-85681e92-75
0.246
MAR-TRE-799db12b-78
0.244
SID-ELM-1f105489-1
0.244
MAR-TRE-0fda4e82-6
0.244
MAR-TRE-e82e6c98-55
0.244
MAR-TRE-e82e6c98-76
0.244
MAR-TRE-92684b97-59
0.244
MAR-TRE-92684b97-99
0.244
MAR-TRE-6c5ef77a-10
0.244
MAR-TRE-8190bb11-11
0.244
MAR-TRE-4f781e27-50
0.244
MAR-TRE-423310b6-80
0.243
MAR-TRE-85681e92-76
0.243
MAR-TRE-423310b6-88
0.243
SUG-SAT-424020ef-1
0.242
JOH-IMS-4b4cc7e6-3
0.241
MAR-TRE-c317dd82-70
0.241
MAR-TRE-a9136c7b-48
0.241
MAR-TRE-66ac689e-18
0.241
MAR-TRE-4f781e27-24
0.241
MAR-TRE-9d18ae8c-63
0.241