Molecular Properties | |
SMILES: | O=C(Cc1cncnc1)CN1CCNCC1 |
MW: | 220.13 |
Fraction sp3: | 0.55 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 58.12 |
cLogP: | -0.51 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
AAR-POS-0daf6b7e-27
MAK-UNK-748f8b7a-11
0.653
MAK-UNK-748f8b7a-5
0.564
JOH-IMS-4b4cc7e6-3
0.404
MAK-UNK-748f8b7a-8
0.400
MAK-UNK-748f8b7a-15
0.390
WIL-LEE-23e8b574-6
0.367
MAK-UNK-748f8b7a-7
0.365
MAK-UNK-748f8b7a-4
0.359
MAK-UNK-748f8b7a-14
0.339
SAD-SAT-24589cd1-7
0.338
MAK-UNK-748f8b7a-12
0.323
MAK-UNK-748f8b7a-16
0.323
MAK-UNK-b1917cc8-3
0.322
MAK-UNK-748f8b7a-13
0.311
SAD-SAT-24589cd1-2
0.306
JOH-IMS-4b4cc7e6-2
0.304
MAK-UNK-748f8b7a-2
0.303
MAK-UNK-748f8b7a-3
0.299
SAD-SAT-24589cd1-4
0.297
MAK-UNK-748f8b7a-10
0.286
DRA-CSI-47e38074-1
0.281
MAR-TRE-d3c2bf0e-21
0.279
RAL-MED-2de63afb-14
0.278
JOH-IMS-4b4cc7e6-1
0.277
MAR-TRE-be9ff7d2-94
0.275
AND-WAB-bfd3647f-2
0.274
MAR-TRE-be9ff7d2-44
0.274
JOR-UNI-61e7b1d5-12
0.273
MAK-UNK-be5ffcbc-1
0.272
TRY-UNI-bbd40bb4-1
0.272
JOR-UNI-2fc98d0b-4
0.267
BAR-COM-4e090d3a-39
0.266
RAL-MED-2de63afb-2
0.259
MAK-UNK-748f8b7a-6
0.258
RAL-MED-2de63afb-7
0.256
MAR-TRE-8190bb11-7
0.256
MAR-TRE-e82e6c98-52
0.256
ADA-UCB-b1b30a00-3
0.256
VLA-UCB-34f3ed0c-7
0.255
MAK-UNK-b1917cc8-2
0.254
MAR-TRE-e82e6c98-47
0.254
RAL-MED-2de63afb-12
0.253
MAR-TRE-c317dd82-2
0.253
JOR-UNI-61e7b1d5-26
0.253
BEN-DND-09b88bf4-4
0.250
JOH-IMS-62aeb97d-4
0.250
RAL-MED-2de63afb-3
0.250
BEN-DND-6de5dfa0-4
0.250
BEN-DND-93268d01-10
0.250
MAR-TRE-dab8f6ea-1
0.247
JOR-UNI-2fc98d0b-10
0.247
RAL-MED-2de63afb-8
0.247
RAL-MED-2de63afb-13
0.247
AGN-NEW-051944a9-3
0.245
MAR-TRE-c317dd82-69
0.244
MAR-TRE-c317dd82-6
0.244
MAR-TRE-66ac689e-43
0.244
NIM-UNI-310206f0-3
0.243
MAR-TRE-c317dd82-98
0.243
AGN-NEW-051944a9-1
0.243
JOR-UNI-61e7b1d5-13
0.242
MAR-TRE-dab8f6ea-2
0.242
MAK-UNK-be5ffcbc-2
0.241
MAR-TRE-799db12b-89
0.241
BAR-COM-4e090d3a-11
0.241
MAR-TRE-c317dd82-81
0.237
MAR-TRE-e82e6c98-98
0.237
MAR-TRE-799db12b-52
0.237
MAR-TRE-66ac689e-40
0.237
MAR-TRE-a9136c7b-89
0.237
NIM-UNI-310206f0-67
0.237
MAR-TRE-85681e92-93
0.237
MAR-TRE-85681e92-81
0.236
MAR-TRE-4f781e27-41
0.236
MAR-TRE-a9136c7b-44
0.235
MAR-TRE-66ac689e-26
0.234
MAR-TRE-8190bb11-49
0.234
BEN-DND-6de5dfa0-24
0.233
AGN-NEW-051944a9-4
0.232
DRR-IMP-38dce17f-4
0.232
MAR-TRE-799db12b-72
0.232
MAR-TRE-66ac689e-47
0.232
VLA-UCB-34f3ed0c-13
0.232
MAR-TRE-66ac689e-83
0.231
AGN-NEW-051944a9-2
0.230
MAR-TRE-dab8f6ea-29
0.230
MAR-TRE-be9ff7d2-25
0.230
MAR-TRE-e82e6c98-55
0.230
MAR-TRE-85681e92-57
0.230
MAR-TRE-4f781e27-67
0.229
JAN-GHE-5a013bed-9
0.229
ERI-UCB-8d4e5055-2
0.229
MAT-POS-8695a11f-2
0.229
ALP-POS-c0c213c9-10
0.228
JAG-UCB-cedd89ab-4
0.227
DRR-IMP-38dce17f-6
0.227
MAR-TRE-be9ff7d2-83
0.227
ALP-POS-c0c213c9-19
0.226
ERI-UCB-b3e6b0c2-14
0.225
BRU-LEF-ae0885ba-1
0.225