Molecular Properties | |
SMILES: | COc1ccc(C2CC(c3cnc[nH]3)=NN2C(=O)CCl)cc1OC |
MW: | 348.1 |
Fraction sp3: | 0.31 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 79.81 |
cLogP: | 2.34 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-1
JOH-MR_-42fa5481-10
0.650
JOH-MR_-42fa5481-13
0.642
JOH-MR_-42fa5481-11
0.630
MED-COV-4280ac29-30
0.620
MAT-POS-916a2c5a-1
0.605
JOH-MR_-42fa5481-3
0.598
JOH-MR_-42fa5481-9
0.598
MAR-LAB-efb042c5-3
0.523
NIM-UNI-13494739-4
0.484
TAT-ENA-80bfd3e5-9
0.484
NIM-UNI-13494739-3
0.462
JOH-MR_-42fa5481-5
0.429
MAR-LAB-ff9967db-37
0.417
JOH-MR_-42fa5481-7
0.413
JON-UNI-93996c9d-12
0.402
JOH-MR_-42fa5481-4
0.396
JON-UNI-93996c9d-6
0.388
JOH-MR_-42fa5481-14
0.387
NIM-UNI-13494739-8
0.382
JOH-MR_-42fa5481-2
0.380
JOH-MR_-42fa5481-6
0.379
NIM-UNI-13494739-1
0.369
JOH-MR_-42fa5481-1
0.368
NIM-UNI-13494739-7
0.365
TAT-ENA-80bfd3e5-17
0.365
JON-UNI-93996c9d-4
0.364
MAR-LAB-ff9967db-36
0.357
NIM-UNI-13494739-5
0.351
MAR-LAB-efb042c5-1
0.348
UNK-UNK-2ede4078-58
0.347
JON-UNI-93996c9d-7
0.343
MAR-LAB-efb042c5-4
0.330
TAT-ENA-80bfd3e5-45
0.317
MAT-POS-fa06b69f-7
0.317
TAT-ENA-80bfd3e5-5
0.309
NIM-UNI-13494739-11
0.309
MAK-UNK-7c9d1431-19
0.300
NIM-UNI-13494739-9
0.292
MAR-TRE-e86a56b5-1
0.284
NIM-UNI-13494739-2
0.284
NIM-UNI-13494739-6
0.284
UNK-UNK-2ede4078-77
0.284
TAT-ENA-80bfd3e5-15
0.279
UNK-UNK-2ede4078-67
0.276
NIM-UNI-13494739-10
0.271
NIM-UNI-13494739-12
0.271
JON-UNI-93996c9d-11
0.266
MAR-TRE-6a44bbf2-99
0.265
MAR-TRE-6a44bbf2-82
0.263
MAT-POS-b5746674-79
0.261
SAD-SAT-5b1897b2-5
0.261
MAT-POS-b5746674-93
0.257
JOH-MR_-42fa5481-8
0.255
ANT-STE-dbb91f63-3
0.255
MAR-TRE-2fd8122f-74
0.250
MAR-TRE-6a44bbf2-45
0.250
MAK-UNK-7c9d1431-30
0.250
ANT-STE-dbb91f63-1
0.250
TAT-ENA-80bfd3e5-16
0.245
MAR-TRE-a9136c7b-49
0.245
MAR-TRE-aca67d11-4
0.245
THO-SYG-f9b2970d-7
0.243
MAK-UNK-ec98eaf6-57
0.243
THO-SYG-f9b2970d-4
0.243
MAT-POS-b5746674-88
0.242
LON-WEI-120e5cf5-3
0.240
SAD-SAT-29425be4-17
0.238
ANT-STE-dbb91f63-2
0.238
THO-SYG-f9b2970d-3
0.238
UNK-UNK-2ede4078-84
0.236
SAD-SAT-29425be4-3
0.235
DRR-IMP-38dce17f-8
0.235
THO-SYG-f9b2970d-8
0.234
SAD-SAT-65574d3f-10
0.234
FOC-CAS-e3a94da8-1
0.234
SAL-INS-1c7a5a55-12
0.234
LON-WEI-120e5cf5-1
0.232
AAR-POS-5507155c-2
0.232
AAR-POS-f650c5f2-4
0.232
LON-WEI-120e5cf5-17
0.232
DAR-DIA-caba39e3-3
0.232
MAR-TRE-8a25d817-9
0.232
MAK-UNK-bae89c02-1
0.231
MAT-POS-b5746674-96
0.229
NAU-LAT-64f4b287-4
0.228
MAR-TRE-4b834d9a-98
0.227
VIK-SYN-9a3d118a-8
0.227
RAL-THA-6b94ceba-11
0.226
MAR-TRE-4b834d9a-58
0.226
MAT-POS-b5746674-92
0.226
SAD-SAT-29425be4-6
0.225
MAR-TRE-e86a56b5-7
0.225
MAR-TRE-8190bb11-49
0.224
DAV-CRI-3fe943ba-2
0.223
MAR-TRE-e86a56b5-91
0.222
MAT-POS-35d3f55a-1
0.222
MAR-TRE-4b834d9a-68
0.222
MAR-TRE-a9136c7b-13
0.222
HYO-UNK-1dbfcf16-1
0.222
KRI-MAR-d2e3ef86-25
0.220