Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1 |
MW: | 321.812 |
Fraction sp3: | 0.53 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 81.05 |
cLogP: | 2.02678 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
NIR-THE-0d6461ce-6
0.544
PAU-UNI-52c0427f-1
0.532
DAR-DIA-fb20be43-4
0.532
BRU-LEF-ae0885ba-1
0.532
PAU-WEI-f734c343-3
0.441
GIA-UNK-a79af1bc-1
0.440
MED-COV-4280ac29-34
0.436
DAR-DIA-fb20be43-3
0.412
JAN-GHE-fd8d85a5-11
0.410
VIK-SYN-9a3d118a-8
0.407
MAK-UNK-ec98eaf6-22
0.404
DAR-DIA-fb20be43-1
0.400
PET-SGC-0f1d26ed-1
0.398
MAK-UNK-ec98eaf6-37
0.396
DAR-DIA-fb20be43-5
0.395
JAN-GHE-fd8d85a5-1
0.390
NIR-THE-0d6461ce-1
0.388
NIR-THE-0d6461ce-9
0.388
DAV-CRI-d1e0885a-2
0.386
MAK-UNK-516d8086-18
0.385
TRY-UNI-1fd04853-2
0.379
JOR-UNI-61e7b1d5-1
0.379
GAB-REV-df64cf17-20
0.372
MAK-UNK-212f693e-13
0.372
TAM-UNI-d1c3dd9f-18
0.368
MAK-UNK-af83ef51-23
0.363
GAB-REV-df64cf17-18
0.363
PET-SGC-39d74636-2
0.361
JAN-UNI-2e92c4b1-3
0.361
NIR-THE-0d6461ce-3
0.361
JAN-GHE-fd8d85a5-6
0.360
GAB-REV-df64cf17-2
0.359
MAK-UNK-10dfa458-40
0.357
JAN-GHE-fd8d85a5-5
0.356
TAT-ENA-80bfd3e5-10
0.356
TAM-UNI-d1c3dd9f-17
0.352
GAB-REV-df64cf17-6
0.351
MAK-UNK-6ca90168-14
0.351
DRR-IMP-38dce17f-7
0.351
MAK-UNK-af83ef51-26
0.350
MAK-UNK-849bee6c-23
0.350
MAK-UNK-af83ef51-24
0.350
MED-COV-4280ac29-24
0.348
SAD-SAT-89668ff1-3
0.348
DAR-DIA-fb20be43-17
0.347
MAK-UNK-10dfa458-44
0.347
GAB-REV-df64cf17-22
0.344
SID-ELM-433ea7f3-1
0.343
SAD-SAT-5b1897b2-8
0.342
PET-SGC-34dcf0dc-1
0.341
DAV-CRI-d1e0885a-4
0.341
NIR-THE-0d6461ce-5
0.341
GAB-REV-df64cf17-13
0.341
MAK-UNK-ec98eaf6-15
0.340
MAK-UNK-6c8f5f75-1
0.338
MAT-POS-ee51dedd-1
0.337
JAN-GHE-fd8d85a5-4
0.337
MAK-UNK-849bee6c-4
0.337
BEN-DND-362d364a-6
0.333
DAV-CRI-d1e0885a-3
0.333
MAK-UNK-c97f7c8f-1
0.333
MAR-TRE-6a44bbf2-9
0.333
SAD-SAT-d8079f6f-4
0.333
PET-SGC-90aed325-1
0.333
MAK-UNK-987948f6-3
0.333
SAD-SAT-89668ff1-9
0.333
MAK-UNK-af83ef51-19
0.330
MAK-UNK-849bee6c-7
0.330
TAM-UNI-d1c3dd9f-16
0.330
SEL-UNI-cd366922-6
0.329
PET-SGC-9a4d8c0f-1
0.329
SID-ELM-433ea7f3-2
0.327
TRY-UNI-1fd04853-1
0.326
PET-SGC-175e168c-1
0.326
MAK-UNK-849bee6c-9
0.326
SAD-SAT-f2e2579e-10
0.326
MAK-UNK-c97f7c8f-2
0.326
WAR-XCH-79d12f6e-4
0.325
SWA-SYN-6423ea73-7
0.325
SWA-SYN-d2e6fa14-7
0.325
AAR-POS-0daf6b7e-5
0.325
MAK-UNK-af83ef51-25
0.324
MAK-UNK-ec98eaf6-21
0.323
MED-COV-4280ac29-35
0.322
BEN-DND-362d364a-3
0.321
JOR-UNI-61e7b1d5-23
0.318
THO-SYG-98fc3427-5
0.318
DRR-IMP-dff87f5e-9
0.317
MAK-UNK-af83ef51-27
0.317
MAK-UNK-af83ef51-30
0.317
MAK-UNK-849bee6c-14
0.316
DAR-DIA-fb20be43-6
0.315
GAB-REV-df64cf17-1
0.315
SAD-SAT-cefd50cc-10
0.315
JAN-GHE-fd8d85a5-8
0.315
MAK-UNK-af83ef51-22
0.314
WAR-XCH-e55cba98-7
0.312
MAK-UNK-750cfbcc-4
0.312
MAR-TRE-6a44bbf2-66
0.312
MAK-UNK-849bee6c-20
0.311