Molecular Properties | |
SMILES: | COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1 |
MW: | 324.12 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 96.97 |
cLogP: | 1.47 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ester
MAR-TRE-4f781e27-6
0.740
MAR-TRE-799db12b-12
0.654
MAR-TRE-4f781e27-26
0.654
MAR-TRE-c317dd82-38
0.646
MAR-TRE-a9136c7b-22
0.617
MAR-TRE-4f781e27-27
0.582
MAR-TRE-4f781e27-5
0.578
MAR-TRE-66ac689e-52
0.488
MAR-TRE-be9ff7d2-10
0.482
MAR-TRE-85681e92-33
0.476
MAR-TRE-8190bb11-70
0.470
MAR-TRE-74c6519b-79
0.466
MAR-TRE-f5c2d31c-47
0.457
MAR-TRE-8190bb11-25
0.451
MAR-TRE-be9ff7d2-9
0.448
MAR-TRE-92684b97-97
0.448
NIC-BIO-3276ca7f-7
0.447
MAR-TRE-4f781e27-94
0.443
NIC-BIO-3276ca7f-2
0.442
MAR-TRE-92684b97-5
0.435
MAR-TRE-85681e92-69
0.433
MAR-TRE-4f39ef4a-9
0.427
MAR-UCB-195bc32d-18
0.425
MAR-TRE-85681e92-53
0.420
MAR-TRE-85681e92-68
0.414
MAR-TRE-e82e6c98-71
0.407
MAR-TRE-4f781e27-96
0.405
MAR-TRE-66ac689e-87
0.402
MAR-TRE-9d18ae8c-17
0.402
NJA-MAN-b9fb953f-5
0.392
MAR-TRE-92684b97-10
0.390
YIA-UNI-71f25a82-1
0.390
MAR-TRE-c317dd82-48
0.390
CUN-WAB-25b584ee-1
0.389
MAR-TRE-e82e6c98-34
0.388
MAR-TRE-66ac689e-48
0.388
MAR-TRE-4f781e27-40
0.386
SAN-PRS-3c4a6997-2
0.385
MAR-TRE-92684b97-8
0.380
MAR-TRE-9d18ae8c-91
0.380
MAR-TRE-4f781e27-56
0.379
MAR-TRE-92684b97-53
0.379
SAL-INS-68b48d12-10
0.379
MAR-TRE-92684b97-68
0.378
SUN-WAB-e274cdaf-1
0.378
YIA-UNI-71f25a82-2
0.375
MAR-TRE-9d18ae8c-86
0.374
MAR-UCB-195bc32d-9
0.373
MAR-TRE-be9ff7d2-21
0.371
MAR-TRE-85681e92-20
0.370
MAR-TRE-4f781e27-86
0.369
MAR-TRE-e82e6c98-100
0.369
MAR-TRE-a9136c7b-49
0.368
MAR-TRE-8190bb11-48
0.366
MAR-TRE-4f39ef4a-5
0.363
MAR-TRE-85681e92-64
0.363
MAR-TRE-85681e92-38
0.363
MAR-UCB-195bc32d-22
0.362
SAL-INS-68b48d12-9
0.358
MAR-TRE-be9ff7d2-61
0.356
MAR-TRE-be9ff7d2-73
0.355
SAL-INS-68b48d12-8
0.355
MAR-TRE-8190bb11-98
0.353
MAR-TRE-4f781e27-93
0.352
MAR-TRE-85681e92-45
0.352
SAL-INS-68b48d12-6
0.351
MAR-TRE-36bf7dba-27
0.350
MAR-TRE-4f781e27-14
0.349
SAL-INS-68b48d12-7
0.349
MAR-TRE-85681e92-60
0.348
MAR-TRE-8190bb11-76
0.348
MAR-TRE-8190bb11-11
0.345
MAR-TRE-9d18ae8c-85
0.345
MAR-TRE-4f781e27-45
0.345
MAR-TRE-9d18ae8c-60
0.344
MAR-TRE-9d18ae8c-94
0.344
CUN-WAB-25b584ee-2
0.341
MAR-TRE-4f781e27-24
0.341
MAR-TRE-e82e6c98-20
0.341
MAR-TRE-66ac689e-71
0.341
MAR-TRE-66ac689e-84
0.341
MAR-TRE-9d18ae8c-8
0.341
MAR-TRE-9d18ae8c-99
0.341
SAL-INS-68b48d12-5
0.339
MAR-TRE-e82e6c98-77
0.337
MAR-TRE-92684b97-71
0.337
MAR-TRE-a9136c7b-70
0.337
MAR-TRE-66ac689e-97
0.337
MAR-TRE-799db12b-78
0.337
MAR-TRE-c317dd82-56
0.337
MAR-TRE-a9136c7b-10
0.337
MAR-TRE-be9ff7d2-7
0.333
MAR-TRE-66ac689e-57
0.333
MAR-TRE-4f781e27-4
0.333
MAR-TRE-4f781e27-39
0.333
MAR-TRE-92684b97-98
0.333
MAR-TRE-36bf7dba-26
0.333
WIL-UNI-1faa9b10-29
0.333
MAR-TRE-92684b97-93
0.330
MAR-TRE-4f781e27-71
0.330