Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O |
MW: | 258.325 |
Fraction sp3: | 0.5 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 91.8 |
cLogP: | 1.75408 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
PET-SGC-9a4d8c0f-1
0.384
JAN-UNI-2e92c4b1-3
0.362
PET-SGC-39d74636-2
0.362
JAN-GHE-fd8d85a5-6
0.360
JAN-GHE-fd8d85a5-1
0.358
JAN-GHE-fd8d85a5-5
0.357
NIR-THE-0d6461ce-6
0.356
WIL-LEE-1f71e281-2
0.346
JAN-GHE-fd8d85a5-11
0.345
GAB-REV-df64cf17-1
0.345
MAK-UNK-ec98eaf6-22
0.344
PAU-UNI-52c0427f-1
0.341
DAR-DIA-fb20be43-4
0.341
BRU-LEF-ae0885ba-1
0.341
NIR-THE-0d6461ce-7
0.341
JAN-GHE-fd8d85a5-4
0.337
TRY-UNI-1fd04853-2
0.333
PET-SGC-90aed325-1
0.333
BEN-DND-362d364a-6
0.333
PET-SGC-0f1d26ed-1
0.333
PET-SGC-481b48b7-2
0.329
JAN-UNI-2e92c4b1-5
0.329
TRY-UNI-1fd04853-1
0.326
PET-SGC-175e168c-1
0.326
PET-SGC-f147f0b6-1
0.325
BEN-VAN-d2b455e2-1
0.324
MAK-UNK-ec98eaf6-37
0.323
NIR-THE-99f25457-3
0.321
JOR-UNI-61e7b1d5-21
0.320
BEN-VAN-d2b455e2-14
0.318
JOR-UNI-61e7b1d5-1
0.318
BEN-VAN-d2b455e2-2
0.315
SAD-SAT-cefd50cc-10
0.315
GAB-REV-df64cf17-17
0.310
BEN-VAN-d2b455e2-13
0.306
MAK-UNK-516d8086-21
0.304
AAR-POS-d2a4d1df-14
0.301
JAN-UNI-2e92c4b1-4
0.301
JOR-UNI-61e7b1d5-19
0.298
MAK-UNK-516d8086-19
0.298
GAB-REV-df64cf17-19
0.298
MAK-UNK-516d8086-3
0.298
MAK-UNK-516d8086-7
0.297
JOR-UNI-61e7b1d5-8
0.293
LIZ-THE-7023c732-2
0.293
GAB-REV-df64cf17-9
0.292
MAK-UNK-516d8086-25
0.292
MAK-UNK-516d8086-5
0.290
MAK-UNK-516d8086-9
0.290
MAK-UNK-516d8086-13
0.287
MAK-UNK-516d8086-20
0.287
THO-SYG-98fc3427-4
0.286
MAK-UNK-516d8086-18
0.284
JOR-UNI-61e7b1d5-6
0.283
BEN-VAN-d2b455e2-8
0.283
GAB-REV-df64cf17-15
0.283
JOR-UNI-61e7b1d5-31
0.280
THO-SYG-98fc3427-5
0.280
JOR-UNI-61e7b1d5-23
0.280
GAB-REV-df64cf17-7
0.280
SID-ELM-433ea7f3-1
0.277
GAB-REV-df64cf17-18
0.277
GAB-REV-df64cf17-20
0.276
GAB-REV-df64cf17-10
0.276
BEN-VAN-d2b455e2-9
0.275
JOR-UNI-61e7b1d5-25
0.275
THO-SYG-98fc3427-7
0.275
PAU-WEI-f734c343-3
0.275
BEN-DND-362d364a-3
0.274
THO-SYG-98fc3427-6
0.273
BEN-VAN-d2b455e2-12
0.272
MED-COV-4280ac29-34
0.272
GAB-REV-df64cf17-21
0.272
AAR-POS-d2a4d1df-5
0.271
JOR-UNI-61e7b1d5-11
0.270
GAB-REV-df64cf17-13
0.269
BEN-VAN-d2b455e2-10
0.267
MAK-UNK-ec98eaf6-15
0.266
MAR-UNI-9d4da90d-2
0.266
JOR-UNI-61e7b1d5-13
0.264
SID-ELM-433ea7f3-2
0.264
BEN-VAN-d2b455e2-7
0.264
GAB-REV-df64cf17-3
0.263
MAR-UNI-9d4da90d-6
0.262
JOR-UNI-61e7b1d5-4
0.262
JOR-UNI-61e7b1d5-15
0.262
GAB-REV-df64cf17-2
0.260
GAB-REV-df64cf17-22
0.260
JOR-UNI-61e7b1d5-29
0.259
GAB-REV-df64cf17-8
0.258
JOR-UNI-61e7b1d5-27
0.257
MAK-UNK-ec98eaf6-23
0.255
GAB-REV-df64cf17-6
0.255
MAK-UNK-516d8086-1
0.253
GAB-REV-df64cf17-4
0.253
JOR-UNI-61e7b1d5-17
0.252
SEL-UNI-cd366922-4
0.252
MAK-UNK-516d8086-32
0.250
BEN-VAN-d2b455e2-22
0.248
GAB-REV-df64cf17-14
0.248