Molecular Properties | |
SMILES: | O=C(Nc1cccnc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 |
MW: | 339.12 |
Fraction sp3: | 0.28 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 80.76 |
cLogP: | 1.84 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-2fd8122f-92
1.000
KEI-TRE-d5e2018a-30
1.000
MAR-TRE-7f7bb9f0-13
0.704
MAR-TRE-2fd8122f-42
0.598
MAR-TRE-7f7bb9f0-18
0.593
KEI-TRE-d5e2018a-15
0.593
KEI-TRE-d5e2018a-94
0.581
KEI-TRE-d5e2018a-97
0.570
KEI-TRE-d5e2018a-49
0.489
MAR-TRE-2fd8122f-33
0.449
MAK-UNK-009ebe36-6
0.424
MAR-TRE-f6f5f473-25
0.419
MAR-TRE-2fd8122f-27
0.418
MAR-TRE-2fd8122f-74
0.416
KEI-TRE-d5e2018a-65
0.411
MAR-TRE-2fd8122f-64
0.406
MAR-TRE-7f7bb9f0-28
0.406
KEI-TRE-d5e2018a-1
0.404
MAR-TRE-7f7bb9f0-21
0.398
KEI-TRE-d5e2018a-46
0.392
MAR-TRE-7f7bb9f0-92
0.388
MAR-TRE-d0525fbf-90
0.382
MAR-TRE-2fd8122f-59
0.378
MAR-TRE-2fd8122f-13
0.376
LON-WEI-120e5cf5-11
0.375
MAR-TRE-9c797165-80
0.368
MAR-TRE-2fd8122f-81
0.368
MAR-TRE-2fd8122f-18
0.363
MAR-TRE-04c86cea-17
0.361
MAR-TRE-2fd8122f-29
0.357
MAR-TRE-04c86cea-35
0.357
MAR-TRE-04c86cea-46
0.354
JAG-UCB-a3ef7265-7
0.348
MAR-TRE-74c6519b-51
0.347
MAR-TRE-2fd8122f-8
0.347
MAR-TRE-f6f5f473-23
0.343
MAR-TRE-04c86cea-49
0.340
MAR-TRE-2fd8122f-50
0.337
MAR-TRE-2fd8122f-87
0.333
KEI-TRE-d5e2018a-73
0.333
MAR-TRE-74c6519b-66
0.330
MAR-TRE-d0525fbf-54
0.330
KEI-TRE-d5e2018a-38
0.330
MAR-TRE-2fd8122f-48
0.330
MAR-TRE-2fd8122f-19
0.330
MAR-TRE-67513f76-20
0.330
MAR-TRE-2fd8122f-10
0.327
MAR-TRE-4b834d9a-42
0.327
MAR-TRE-3e4e6814-54
0.327
MAR-TRE-9c797165-77
0.326
MAK-UNK-ca11b4f7-3
0.325
MAR-TRE-3e4e6814-56
0.324
MAR-TRE-2fd8122f-91
0.323
MAR-TRE-4b834d9a-45
0.323
KEI-TRE-d5e2018a-37
0.323
MAR-TRE-f6f5f473-84
0.323
MAR-TRE-f6f5f473-78
0.322
JOH-IMS-62aeb97d-3
0.322
MAR-TRE-7f7bb9f0-84
0.320
MAR-TRE-2fd8122f-9
0.320
KEI-TRE-d5e2018a-6
0.320
MAR-TRE-2fd8122f-96
0.320
MAR-TRE-9c797165-46
0.315
KEI-TRE-d5e2018a-53
0.314
MAR-TRE-2fd8122f-6
0.314
MAK-UNK-5d2caa6f-1
0.312
MAR-TRE-d0525fbf-14
0.311
KEI-TRE-d5e2018a-79
0.311
KEI-TRE-d5e2018a-22
0.310
MAR-TRE-2fd8122f-39
0.310
MAR-TRE-2fd8122f-7
0.310
MAR-TRE-2fd8122f-38
0.310
KEI-TRE-d5e2018a-10
0.307
KEI-TRE-d5e2018a-52
0.307
MAR-TRE-2fd8122f-31
0.307
KEI-TRE-d5e2018a-90
0.307
MAR-TRE-2fd8122f-72
0.306
MAR-TRE-2fd8122f-75
0.306
FRA-FAC-9ed5a63a-4
0.304
CHR-SOS-363cfb78-1
0.303
MAR-TRE-2fd8122f-77
0.303
DAR-DIA-842b4336-2
0.302
MAR-TRE-4b834d9a-31
0.302
MAR-TRE-7f7bb9f0-86
0.301
MAR-TRE-2fd8122f-71
0.300
JOH-IMS-62aeb97d-4
0.299
ALE-HEI-f28a35b5-16
0.299
MAR-TRE-3e4e6814-45
0.297
MAR-TRE-2fd8122f-55
0.296
MAR-TRE-3e4e6814-34
0.296
KEI-TRE-d5e2018a-32
0.296
MAR-TRE-9c797165-100
0.296
CHR-SOS-7098f804-12
0.295
MAR-TRE-67513f76-81
0.295
MAR-TRE-2fd8122f-61
0.295
JOH-UNI-abdb2f0c-1
0.294
MAR-TRE-2fd8122f-15
0.294
SAD-SAT-689b7d5a-9
0.293
MAK-UNK-a7b37c5e-1
0.292
JOH-IMS-62aeb97d-1
0.292