Molecular Properties | |
SMILES: | CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O |
MW: | 234.11 |
Fraction sp3: | 0.36 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 88.32 |
cLogP: | 0.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
MAR-TRE-7f7bb9f0-86
0.683
MAR-TRE-7f7bb9f0-67
0.627
MAR-TRE-7f7bb9f0-21
0.594
MAR-TRE-9c797165-44
0.557
MAR-TRE-67513f76-75
0.516
MAR-TRE-7f7bb9f0-13
0.513
MAR-TRE-4b834d9a-58
0.512
MAR-TRE-9c797165-84
0.443
MAR-TRE-b77b7921-72
0.432
MAR-TRE-9c797165-4
0.431
MAR-TRE-67513f76-31
0.423
MAR-TRE-67513f76-99
0.420
MAR-TRE-3e4e6814-58
0.419
MAR-TRE-3e4e6814-96
0.413
MAR-TRE-74c6519b-29
0.412
MAR-TRE-7f7bb9f0-18
0.397
KEI-TRE-d5e2018a-15
0.397
MAR-TRE-74c6519b-50
0.392
MAR-TRE-7f7bb9f0-11
0.390
MAR-TRE-2fd8122f-42
0.388
MAR-TRE-7f7bb9f0-45
0.387
MAR-TRE-7f7bb9f0-14
0.385
MAR-TRE-67513f76-3
0.382
MAR-TRE-f6f5f473-77
0.375
MAR-TRE-3e4e6814-23
0.370
MAR-TRE-7f7bb9f0-20
0.370
MAR-TRE-f6f5f473-8
0.366
MAR-TRE-f6f5f473-9
0.366
MAR-TRE-f6f5f473-28
0.365
MAR-TRE-f6f5f473-74
0.362
MAR-TRE-d0525fbf-82
0.362
MAR-TRE-f6f5f473-14
0.362
MAR-TRE-9c797165-2
0.360
MAR-TRE-67513f76-14
0.360
MAR-TRE-74c6519b-24
0.357
MAR-TRE-4b834d9a-65
0.357
KEI-TRE-d5e2018a-97
0.353
MAR-TRE-9c797165-70
0.347
MAR-TRE-4b834d9a-89
0.347
MAR-TRE-74c6519b-53
0.346
KEI-TRE-d5e2018a-49
0.345
MAR-TRE-04c86cea-44
0.341
MAR-TRE-f6f5f473-97
0.338
MAR-TRE-b77b7921-63
0.338
MAR-TRE-2fd8122f-64
0.337
MAR-TRE-f6f5f473-56
0.333
MAR-TRE-04c86cea-62
0.333
KEI-TRE-d5e2018a-94
0.333
MAR-TRE-d0525fbf-50
0.330
MAR-TRE-67513f76-44
0.329
MAR-TRE-67513f76-47
0.329
MAR-TRE-3e4e6814-87
0.329
MAR-TRE-2fd8122f-92
0.326
MAR-TRE-7f7bb9f0-27
0.326
KEI-TRE-d5e2018a-30
0.326
MAR-TRE-67513f76-35
0.326
MAR-TRE-74c6519b-48
0.326
MAR-TRE-2fd8122f-74
0.323
MAR-TRE-f6f5f473-69
0.321
MAR-TRE-3e4e6814-39
0.321
MAR-TRE-4b834d9a-56
0.319
MAR-TRE-7f7bb9f0-63
0.317
MAR-TRE-d0525fbf-53
0.316
MAR-TRE-2fd8122f-27
0.314
MAR-TRE-9c797165-33
0.313
MAR-TRE-7f7bb9f0-47
0.312
MAR-TRE-7f7bb9f0-99
0.312
AAR-POS-f650c5f2-4
0.312
LON-WEI-120e5cf5-1
0.312
LON-WEI-120e5cf5-17
0.312
AAR-POS-5507155c-2
0.312
MAR-TRE-74c6519b-46
0.312
MAR-TRE-74c6519b-52
0.312
MAR-TRE-f6f5f473-81
0.312
MAR-TRE-f6f5f473-91
0.310
MAR-TRE-d0525fbf-30
0.307
MAR-TRE-74c6519b-12
0.303
MAR-TRE-f6f5f473-90
0.302
MAR-TRE-04c86cea-48
0.299
MAR-TRE-f6f5f473-73
0.298
MAR-TRE-04c86cea-38
0.295
MAR-TRE-04c86cea-78
0.294
MAR-TRE-04c86cea-17
0.287
MAR-TRE-7f7bb9f0-26
0.287
MAR-TRE-74c6519b-51
0.286
MAR-TRE-04c86cea-84
0.282
MAR-TRE-04c86cea-85
0.278
MAR-TRE-d0525fbf-63
0.277
MAR-TRE-2fd8122f-50
0.276
MAR-TRE-9c797165-79
0.276
MAR-TRE-4b834d9a-48
0.275
MAR-TRE-6c5ef77a-42
0.274
MAR-TRE-0fda4e82-16
0.274
MAR-TRE-2fd8122f-48
0.272
MAR-TRE-9c797165-86
0.272
MAR-TRE-d0525fbf-90
0.272
MAR-TRE-f6f5f473-63
0.272
MAR-TRE-f6f5f473-39
0.271
MAR-TRE-f6f5f473-87
0.270
MAR-TRE-67513f76-96
0.269