Molecular Properties | |
SMILES: | Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CN1C(=O)CCl |
MW: | 354.09 |
Fraction sp3: | 0.22 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 77.3 |
cLogP: | 2.37 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
MIC-UNK-e8a42ca9-1
0.709
NIR-THE-c331be7a-2
0.394
MIC-UNK-df342a3f-2
0.388
PET-UNK-7a31b064-4
0.366
PET-UNK-7a31b064-3
0.364
VLA-UCB-1dbca3b4-4
0.354
EDJ-MED-e66f2cc5-1
0.351
PET-UNK-eda34f30-1
0.347
MIC-UNK-df342a3f-1
0.343
ALP-POS-95b75b4d-12
0.340
MIC-UNK-2744a8e2-1
0.330
ADA-UCB-6c2cb422-5
0.324
TRY-UNI-714a760b-20
0.320
GAB-REV-70cc3ca5-19
0.317
TRY-UNI-9f475305-12
0.317
MAT-POS-ee51dedd-1
0.312
TAT-ENA-80bfd3e5-10
0.303
PET-UNK-7b413b46-4
0.303
PET-UNK-7b413b46-8
0.303
MAK-UNK-10dfa458-40
0.302
TRY-UNI-714a760b-24
0.299
KIM-UNI-60f168f5-4
0.295
MAK-UNK-10dfa458-41
0.293
KIM-UNI-60f168f5-6
0.292
MIC-UNK-2744a8e2-3
0.291
MIC-UNK-1e397c67-1
0.291
MIC-UNK-2744a8e2-13
0.291
AGN-NEW-63f62ae9-1
0.291
NIR-THE-c331be7a-6
0.290
SAD-SAT-c989feaa-2
0.290
MIC-UNK-2744a8e2-4
0.288
TRY-UNI-714a760b-22
0.287
WAR-XCH-bdd24732-19
0.286
JAG-UCB-cedd89ab-1
0.286
EDJ-MED-49816e9b-4
0.284
MIC-UNK-2744a8e2-5
0.283
KIM-UNI-60f168f5-3
0.281
MAK-UNK-748f8b7a-9
0.281
MAK-UNK-10dfa458-42
0.280
MIC-UNK-2744a8e2-2
0.280
BAR-COM-ebf5acce-13
0.279
TRY-UNI-bbd40bb4-2
0.279
ALP-POS-95b75b4d-13
0.279
KIM-UNI-60f168f5-5
0.278
PET-UNK-5eca9d1d-3
0.277
PET-UNK-7b413b46-7
0.277
PET-UNK-7b413b46-3
0.277
ADA-UCB-6c2cb422-6
0.276
VLA-UCB-00f2c2b3-3
0.275
PET-UNK-94460c07-3
0.275
KIM-UNI-60f168f5-2
0.273
ADA-UCB-6c2cb422-7
0.272
MIC-UNK-2744a8e2-8
0.272
ALP-POS-95b75b4d-11
0.272
SEL-UNI-cd366922-4
0.271
PAU-WEI-b9b69149-6
0.270
BEN-DND-6de5dfa0-16
0.270
NIR-THE-b7e8e081-2
0.270
MIC-UNK-2744a8e2-6
0.270
VLA-UCB-00f2c2b3-4
0.269
DAR-DIA-f6ee7aeb-1
0.268
AGN-NEW-63f62ae9-2
0.268
DAR-DIA-caba39e3-2
0.267
PET-SGC-175e168c-1
0.267
TRY-UNI-1fd04853-1
0.267
MAK-UNK-ec98eaf6-40
0.266
MAK-UNK-849bee6c-16
0.266
ANN-UNI-26382800-5
0.265
MIC-UNK-2744a8e2-7
0.265
MIC-UNK-2744a8e2-9
0.265
DAR-DIA-caba39e3-1
0.265
DAR-DIA-3e9bbd81-11
0.265
MIH-UNI-e573136b-13
0.263
SAD-SAT-24589cd1-10
0.263
MIC-UNK-2744a8e2-14
0.263
PET-UNK-5eca9d1d-2
0.262
TRY-UNI-9f475305-1
0.261
MIC-UNK-2744a8e2-11
0.261
SAD-SAT-24589cd1-9
0.261
TRY-UNI-1fd04853-2
0.260
DAR-DIA-fb20be43-3
0.260
PET-UNK-bbe8d7ff-2
0.260
MAK-UNK-849bee6c-14
0.259
DAR-DIA-076fb6ea-6
0.259
JOR-UNI-61e7b1d5-22
0.259
SAD-SAT-24589cd1-5
0.257
TRY-UNI-2eddb1ff-1
0.257
EDJ-MED-e66f2cc5-2
0.257
SAD-SAT-24589cd1-1
0.257
SAD-SAT-24589cd1-3
0.257
MIC-UNK-2744a8e2-10
0.256
MIC-UNK-2744a8e2-12
0.256
MAK-UNK-ec98eaf6-53
0.256
NIM-UNI-310206f0-21
0.256
TRY-UNI-9f475305-9
0.256
PAT-UNK-b2d83456-1
0.255
DAR-DIA-23aa0b97-4
0.255
MAK-UNK-849bee6c-9
0.255
PET-UNK-5eca9d1d-1
0.255
MAK-UNK-ec98eaf6-21
0.255