Molecular Properties | |
SMILES: | C[C@@H](NC(=O)C[C@H]1Sc2ncccc2N(C)C1=O)c1cccnc1 |
MW: | 342.12 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 75.19 |
cLogP: | 2.18 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
MAR-TRE-7f7bb9f0-36
0.573
MAR-TRE-9c797165-81
0.540
MAR-TRE-9c797165-72
0.534
MAR-TRE-d0525fbf-96
0.534
MAR-TRE-9c797165-6
0.522
MAR-TRE-4b834d9a-85
0.522
MAR-TRE-b77b7921-99
0.500
MAR-TRE-67513f76-40
0.473
MAR-TRE-67513f76-50
0.394
MAR-TRE-7f7bb9f0-51
0.383
MAR-TRE-7f7bb9f0-60
0.382
MAR-TRE-67513f76-34
0.378
MAR-TRE-9c797165-54
0.363
MAR-TRE-7f7bb9f0-80
0.356
MAR-TRE-67513f76-10
0.356
MAR-TRE-9c797165-53
0.350
MAR-TRE-67513f76-5
0.347
MAR-TRE-9c797165-65
0.321
NIM-UNI-bb9030bf-5
0.289
MAK-UNK-2c1752f0-2
0.278
MAR-TRE-d0525fbf-64
0.277
MAR-TRE-9c797165-22
0.275
MAR-TRE-a9136c7b-93
0.270
MAR-TRE-a9136c7b-77
0.270
LON-WEI-adc59df6-66
0.270
ALP-POS-88a7a97e-2
0.265
LON-WEI-adc59df6-72
0.264
ALP-POS-ced8ea4d-56
0.264
MAR-TRE-9d18ae8c-37
0.263
MAR-TRE-4f781e27-20
0.262
MAR-TRE-7f7bb9f0-72
0.262
NAM-UNK-f7c77a48-2
0.261
ALP-POS-88a7a97e-7
0.261
MAR-TRE-3e4e6814-1
0.260
LON-WEI-adc59df6-93
0.259
MAR-TRE-2fd8122f-49
0.257
MAR-TRE-f6f5f473-46
0.257
ERI-UCB-fbdd3ea1-22
0.257
MED-UNK-e6e8ef8a-2
0.255
FRA-FAC-9ed5a63a-2
0.255
NIM-UNI-bb9030bf-4
0.255
NIM-UNI-bb9030bf-13
0.255
MAR-TRE-c8530538-71
0.254
BRU-THA-92256091-49
0.254
JOH-IMS-62aeb97d-5
0.253
AUS-ARG-7cfdce8f-13
0.253
MAR-TRE-9c797165-52
0.253
ERI-UCB-fbdd3ea1-19
0.252
THO-SYG-f9b2970d-1
0.252
NIM-UNI-bb9030bf-16
0.250
MAR-TRE-7f7bb9f0-89
0.250
MAR-TRE-3e4e6814-36
0.250
AAR-POS-0daf6b7e-10
0.250
NIM-UNI-bb9030bf-6
0.250
WIL-UNI-1faa9b10-8
0.250
ALP-POS-e980f4ea-56
0.248
ALP-POS-02c6a514-47
0.248
ALP-POS-b0bc6a46-28
0.248
BRU-THA-92256091-2
0.248
ERI-UCB-fbdd3ea1-20
0.248
ERI-UCB-fbdd3ea1-18
0.248
LON-WEI-adc59df6-96
0.248
ALP-POS-ced8ea4d-45
0.246
ALP-POS-02c6a514-15
0.246
ALP-POS-ced8ea4d-13
0.246
ALP-POS-ced8ea4d-22
0.246
ALP-POS-b0bc6a46-9
0.246
ALP-POS-88a7a97e-26
0.246
MAR-TRE-3159af1a-24
0.246
LON-WEI-adc59df6-64
0.246
LON-WEI-adc59df6-69
0.245
LON-WEI-adc59df6-31
0.245
LON-WEI-adc59df6-75
0.245
LON-WEI-adc59df6-97
0.245
MAR-TRE-d0525fbf-97
0.245
MAR-TRE-3e4e6814-3
0.245
LON-WEI-adc59df6-21
0.245
NIM-UNI-bb9030bf-2
0.245
THO-SYG-f9b2970d-2
0.245
ADA-UNI-f8e79267-10
0.245
MAR-TRE-4f781e27-68
0.245
MAR-TRE-67513f76-73
0.245
ALP-POS-ced8ea4d-29
0.244
ALP-POS-02c6a514-36
0.244
ALP-POS-b0bc6a46-21
0.244
MAR-TRE-67513f76-81
0.244
MAR-TRE-3724962b-19
0.244
MAR-TRE-4b834d9a-87
0.243
ALP-POS-88a7a97e-14
0.243
LON-WEI-adc59df6-91
0.243
ERI-UCB-fbdd3ea1-21
0.243
ALP-POS-ced8ea4d-43
0.242
ALP-POS-ced8ea4d-66
0.242
MED-UNK-e6e8ef8a-3
0.242
ALP-POS-88a7a97e-39
0.242
ERI-UCB-fbdd3ea1-23
0.241
EDJ-MED-f073a5ff-3
0.241
ALP-POS-88a7a97e-18
0.241
KEI-TRE-d5e2018a-62
0.241
LON-WEI-adc59df6-86
0.241