Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1CN1CCC(O)CC1 |
MW: | 260.341 |
Fraction sp3: | 0.57 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 72.18 |
cLogP: | 1.34178 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
JAN-UNI-2e92c4b1-3
1.000
JAN-GHE-fd8d85a5-1
0.641
DAR-DIA-fb20be43-4
0.603
BRU-LEF-ae0885ba-1
0.603
PAU-UNI-52c0427f-1
0.603
MAR-UNI-9d4da90d-6
0.578
JAN-GHE-fd8d85a5-6
0.577
JAN-GHE-fd8d85a5-5
0.557
JAN-GHE-fd8d85a5-4
0.528
PET-SGC-39d74636-1
0.471
PET-SGC-9a4d8c0f-1
0.455
MAK-UNK-ec98eaf6-22
0.450
NIR-THE-0d6461ce-6
0.449
CAM-STU-3ef21e73-1
0.429
JAN-UNI-2e92c4b1-5
0.425
MAR-UNI-9d4da90d-5
0.420
PET-SGC-90aed325-1
0.414
BEN-DND-362d364a-6
0.414
GAB-REV-df64cf17-15
0.412
JOR-UNI-61e7b1d5-6
0.409
PET-SGC-f147f0b6-1
0.403
JOR-UNI-61e7b1d5-25
0.396
DAR-DIA-fb20be43-1
0.392
JAN-UNI-2e92c4b1-4
0.392
TRY-UNI-9f475305-1
0.389
MAK-UNK-ec98eaf6-37
0.388
DAR-DIA-fb20be43-5
0.388
SAD-SAT-f25ee457-4
0.379
GAB-REV-df64cf17-1
0.366
MAK-UNK-516d8086-20
0.365
PET-SGC-34dcf0dc-1
0.362
NIR-THE-0d6461ce-7
0.361
PET-SGC-175e168c-1
0.361
TRY-UNI-1fd04853-1
0.361
GAB-REV-df64cf17-9
0.358
MAK-UNK-516d8086-5
0.353
MAK-UNK-516d8086-9
0.353
MAK-UNK-516d8086-21
0.353
JOH-UNK-14e6adc5-6
0.351
GAB-REV-df64cf17-21
0.349
MAK-UNK-516d8086-13
0.349
JOR-UNI-61e7b1d5-23
0.347
MAK-UNK-516d8086-19
0.345
MAK-UNK-516d8086-3
0.345
GAB-REV-df64cf17-19
0.345
MAK-UNK-516d8086-25
0.337
BEN-DND-362d364a-3
0.337
JAN-GHE-fd8d85a5-11
0.333
MAK-UNK-acefcb18-25
0.329
THO-SYG-98fc3427-4
0.327
KIM-UNI-7d12df64-2
0.325
SAM-UNK-2684b532-8
0.322
DAR-DIA-fb20be43-3
0.321
PET-SGC-0f1d26ed-1
0.321
CES-WAB-18e74d70-2
0.321
THO-SYG-98fc3427-5
0.320
MAK-UNK-e4a48a85-3
0.318
DAV-CRI-d1e0885a-2
0.314
THO-SYG-98fc3427-7
0.314
GAB-REV-df64cf17-17
0.313
JOR-UNI-61e7b1d5-15
0.313
LIZ-THE-7023c732-2
0.312
THO-SYG-98fc3427-6
0.311
JOR-UNI-61e7b1d5-1
0.306
SAM-UNK-903735bd-1
0.303
JOR-UNI-61e7b1d5-13
0.303
PAU-WEI-f734c343-3
0.302
JAN-GHE-fd8d85a5-3
0.301
SAM-UNK-2684b532-9
0.300
JOR-UNI-61e7b1d5-4
0.300
MED-COV-4280ac29-34
0.299
TRY-UNI-1fd04853-4
0.298
JOR-UNI-61e7b1d5-29
0.297
MAK-UNK-ec98eaf6-23
0.297
MAK-UNK-acefcb18-23
0.297
JOR-UNI-61e7b1d5-21
0.296
DAR-DIA-fb20be43-17
0.295
MAK-UNK-1cb0e944-12
0.294
JON-UIO-066ce08b-10
0.294
JOR-UNI-61e7b1d5-31
0.294
JOR-UNI-61e7b1d5-27
0.294
SAM-UNK-83e03154-1
0.293
MAK-UNK-acefcb18-27
0.293
AAR-POS-d2a4d1df-5
0.292
MAK-UNK-acefcb18-22
0.292
GAB-REV-df64cf17-18
0.292
MAK-UNK-5e88aa6a-5
0.291
TRY-UNI-1fd04853-2
0.291
MAK-UNK-1cb0e944-3
0.291
AAR-POS-d2a4d1df-7
0.290
MAK-UNK-1cb0e944-6
0.289
MAK-UNK-5e88aa6a-8
0.289
GAB-REV-df64cf17-22
0.289
JOR-UNI-61e7b1d5-17
0.288
SAD-SAT-cefd50cc-10
0.287
SEB-EST-28768d06-1
0.287
JOR-UNI-61e7b1d5-19
0.287
JAN-GHE-fd8d85a5-8
0.286
MAK-UNK-516d8086-10
0.286
MAK-UNK-31051d4e-3
0.286