Molecular Properties | |
SMILES: | CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O |
MW: | 248.13 |
Fraction sp3: | 0.42 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 88.32 |
cLogP: | 0.47 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
MAR-TRE-7f7bb9f0-67
0.697
MAR-TRE-9c797165-77
0.683
MAR-TRE-7f7bb9f0-21
0.569
MAR-TRE-4b834d9a-58
0.568
MAR-TRE-9c797165-44
0.556
MAR-TRE-7f7bb9f0-13
0.494
MAR-TRE-67513f76-75
0.492
MAR-TRE-9c797165-4
0.452
MAR-TRE-9c797165-84
0.444
MAR-TRE-3e4e6814-58
0.440
MAR-TRE-3e4e6814-96
0.434
MAR-TRE-67513f76-31
0.425
MAR-TRE-67513f76-99
0.423
MAR-TRE-74c6519b-29
0.415
MAR-TRE-74c6519b-50
0.412
MAR-TRE-b77b7921-72
0.400
MAR-TRE-7f7bb9f0-20
0.392
MAR-TRE-7f7bb9f0-45
0.390
MAR-TRE-2fd8122f-64
0.388
MAR-TRE-67513f76-3
0.385
KEI-TRE-d5e2018a-15
0.383
MAR-TRE-7f7bb9f0-18
0.383
MAR-TRE-04c86cea-44
0.376
MAR-TRE-7f7bb9f0-11
0.375
MAR-TRE-b77b7921-63
0.375
MAR-TRE-3e4e6814-23
0.373
MAR-TRE-7f7bb9f0-14
0.370
MAR-TRE-f6f5f473-28
0.368
MAR-TRE-74c6519b-53
0.367
MAR-TRE-d0525fbf-82
0.366
MAR-TRE-f6f5f473-14
0.365
MAR-TRE-67513f76-14
0.364
MAR-TRE-f6f5f473-77
0.361
MAR-TRE-74c6519b-24
0.360
MAR-TRE-2fd8122f-42
0.357
MAR-TRE-67513f76-74
0.356
MAR-TRE-2fd8122f-74
0.355
MAR-TRE-f6f5f473-9
0.353
MAR-TRE-f6f5f473-8
0.353
MAR-TRE-74c6519b-12
0.352
MAR-TRE-04c86cea-62
0.352
MAR-TRE-9c797165-70
0.351
MAR-TRE-4b834d9a-89
0.351
MAR-TRE-f6f5f473-74
0.349
MAR-TRE-9c797165-2
0.346
MAR-TRE-74c6519b-48
0.345
MAR-TRE-4b834d9a-65
0.345
MAR-TRE-4b834d9a-56
0.342
MAR-TRE-3e4e6814-39
0.342
MAR-TRE-d0525fbf-53
0.338
MAR-TRE-f6f5f473-56
0.338
MAR-TRE-6c5ef77a-42
0.333
AAR-POS-f650c5f2-4
0.333
MAR-TRE-67513f76-44
0.333
MAR-TRE-67513f76-47
0.333
AAR-POS-5507155c-2
0.333
MAR-TRE-3e4e6814-87
0.333
LON-WEI-120e5cf5-17
0.333
LON-WEI-120e5cf5-1
0.333
MAR-TRE-67513f76-35
0.330
KEI-TRE-d5e2018a-97
0.326
MAR-TRE-0fda4e82-16
0.325
MAR-TRE-7f7bb9f0-63
0.321
MAR-TRE-04c86cea-48
0.321
MAR-TRE-2fd8122f-27
0.319
MAR-TRE-d0525fbf-50
0.319
KEI-TRE-d5e2018a-49
0.319
MAR-TRE-9c797165-33
0.318
MAR-TRE-f6f5f473-73
0.318
MAR-TRE-74c6519b-46
0.317
MAR-TRE-7f7bb9f0-99
0.317
MAR-TRE-74c6519b-52
0.317
MAR-TRE-f6f5f473-81
0.316
MAR-TRE-f6f5f473-91
0.314
MAR-TRE-f6f5f473-69
0.310
MAR-TRE-f6f5f473-97
0.309
KEI-TRE-d5e2018a-94
0.308
MAR-TRE-7f7bb9f0-26
0.307
MAR-TRE-04c86cea-84
0.304
MAR-TRE-f6f5f473-87
0.303
MAR-TRE-7f7bb9f0-47
0.301
MAR-TRE-2fd8122f-92
0.301
MAR-TRE-7f7bb9f0-27
0.301
KEI-TRE-d5e2018a-30
0.301
MAR-TRE-04c86cea-85
0.300
MAR-TRE-04c86cea-78
0.299
MAR-TRE-d0525fbf-63
0.298
MAR-TRE-d0525fbf-30
0.297
MAR-TRE-4b834d9a-48
0.296
MAR-TRE-f6f5f473-90
0.292
MAR-TRE-f6f5f473-39
0.291
MAR-TRE-4b834d9a-100
0.289
MAR-TRE-04c86cea-38
0.286
MAR-TRE-e82e6c98-22
0.284
MAR-TRE-f6f5f473-80
0.282
MAK-UNK-90d0606b-10
0.281
MAR-TRE-9c797165-79
0.281
MAR-TRE-f6f5f473-37
0.279
MAR-TRE-9c797165-86
0.277
MAR-TRE-f6f5f473-63
0.277