Molecular Properties | |
SMILES: | Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl |
MW: | 368.1 |
Fraction sp3: | 0.26 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 77.3 |
cLogP: | 2.76 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
MIC-UNK-e8a42ca9-2
0.709
EDJ-MED-e66f2cc5-1
0.396
MIC-UNK-df342a3f-2
0.390
NIR-THE-c331be7a-2
0.381
MIC-UNK-df342a3f-1
0.346
VLA-UCB-1dbca3b4-4
0.343
PET-UNK-7b413b46-7
0.339
PET-UNK-7b413b46-3
0.339
PET-UNK-eda34f30-1
0.337
TRY-UNI-9f475305-12
0.331
PET-UNK-7a31b064-4
0.330
PET-UNK-7a31b064-3
0.327
ALP-POS-95b75b4d-12
0.317
EDJ-MED-e66f2cc5-2
0.313
MIC-UNK-2744a8e2-1
0.310
GAB-REV-70cc3ca5-19
0.308
TAT-ENA-80bfd3e5-10
0.307
MAK-UNK-10dfa458-40
0.306
MAT-POS-ee51dedd-1
0.302
ADA-UCB-6c2cb422-5
0.302
EDJ-MED-49816e9b-4
0.301
MIC-UNK-2744a8e2-5
0.298
TRY-UNI-714a760b-20
0.297
MAK-UNK-10dfa458-41
0.297
MIC-UNK-1e397c67-1
0.295
MIC-UNK-2744a8e2-13
0.295
MIC-UNK-2744a8e2-3
0.295
DAR-DIA-3e9bbd81-11
0.294
TRY-UNI-714a760b-24
0.290
JAG-UCB-cedd89ab-1
0.290
TRY-UNI-9f475305-1
0.287
KIM-UNI-60f168f5-4
0.286
KIM-UNI-60f168f5-6
0.283
SAD-SAT-c989feaa-2
0.282
NIR-THE-c331be7a-6
0.282
SAD-SAT-7d5528d9-7
0.279
TRY-UNI-714a760b-22
0.279
WAR-XCH-bdd24732-19
0.278
NIR-THE-b7e8e081-2
0.275
BEN-DND-6de5dfa0-16
0.275
JOR-UNI-61e7b1d5-22
0.274
DOU-UNK-b5326f8f-8
0.274
MIC-UNK-2744a8e2-2
0.273
KIM-UNI-60f168f5-3
0.273
MAK-UNK-10dfa458-42
0.273
AGN-NEW-63f62ae9-1
0.272
PET-UNK-7b413b46-4
0.272
BAR-COM-ebf5acce-13
0.272
TRY-UNI-bbd40bb4-2
0.272
PET-UNK-7b413b46-8
0.272
NIM-UNI-310206f0-21
0.270
DAR-DIA-3e9bbd81-7
0.270
KIM-UNI-60f168f5-5
0.270
JOR-UNI-61e7b1d5-12
0.270
MAK-UNK-748f8b7a-6
0.270
PET-UNK-5eca9d1d-3
0.269
MIC-UNK-2744a8e2-9
0.269
MIC-UNK-2744a8e2-4
0.269
VIK-SYN-9a3d118a-8
0.267
MIH-UNI-e573136b-13
0.267
PET-UNK-94460c07-3
0.267
SAD-SAT-89668ff1-3
0.266
MIC-UNK-50cce87d-7
0.265
SAD-SAT-24589cd1-9
0.265
MIC-UNK-2744a8e2-8
0.265
DOU-UNK-b5326f8f-4
0.265
SEL-UNI-cd366922-4
0.265
ALP-POS-95b75b4d-11
0.264
DAR-DIA-fb20be43-3
0.264
KIM-UNI-60f168f5-2
0.264
PAU-WEI-b9b69149-6
0.263
VLA-UCB-00f2c2b3-4
0.263
MIC-UNK-2744a8e2-6
0.263
LON-WEI-120e5cf5-21
0.262
SAD-SAT-7d5528d9-13
0.261
AGN-NEW-63f62ae9-2
0.261
MIC-UNK-50cce87d-8
0.261
PET-SGC-276eba5a-1
0.261
NIM-UNI-310206f0-35
0.260
SAD-SAT-7d5528d9-18
0.259
MAK-UNK-849bee6c-9
0.259
DAR-DIA-caba39e3-2
0.259
MAK-UNK-ec98eaf6-40
0.259
DAN-MCD-02570321-1
0.258
MIC-UNK-2744a8e2-7
0.258
DAR-DIA-caba39e3-1
0.257
JON-MCD-47e58de1-1
0.257
JOR-UNI-61e7b1d5-5
0.256
JOR-UNI-61e7b1d5-14
0.256
FAB-UNK-7ad5ab26-2
0.256
MAK-UNK-849bee6c-1
0.256
TRY-UNI-2eddb1ff-6
0.256
RAL-THA-901e9a10-3
0.256
MIC-UNK-2744a8e2-14
0.256
MAK-UNK-6ca90168-14
0.255
DRR-IMP-38dce17f-7
0.255
TAM-UNI-d1c3dd9f-17
0.255
TAM-UNI-d1c3dd9f-18
0.255
MIC-UNK-2744a8e2-11
0.254
ADA-UCB-6c2cb422-7
0.254