Molecular Properties | |
SMILES: | O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1 |
MW: | 259.1 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 95.34 |
cLogP: | 1.29 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-85681e92-74
0.712
MAR-TRE-85681e92-91
0.698
MAR-TRE-85681e92-51
0.698
MAR-TRE-85681e92-46
0.632
MAR-TRE-85681e92-40
0.600
MAR-TRE-85681e92-78
0.600
MAR-TRE-85681e92-42
0.600
MAR-TRE-85681e92-57
0.529
MAR-TRE-85681e92-39
0.518
MAR-TRE-85681e92-73
0.509
MAR-TRE-85681e92-29
0.508
MAR-TRE-85681e92-88
0.491
MAR-TRE-85681e92-45
0.486
MAR-TRE-fffca54f-96
0.481
MAR-TRE-e86a56b5-63
0.481
MAR-TRE-e86a56b5-45
0.456
MAR-TRE-e86a56b5-62
0.456
MAR-TRE-e86a56b5-47
0.441
MAR-TRE-e86a56b5-66
0.422
MAR-TRE-e86a56b5-31
0.419
MAR-TRE-85681e92-38
0.419
MAR-TRE-85681e92-60
0.419
MAR-TRE-85681e92-64
0.419
MAR-TRE-e86a56b5-46
0.409
MAR-TRE-85681e92-20
0.408
MAR-TRE-e86a56b5-67
0.406
MAR-TRE-85681e92-92
0.400
MAR-TRE-e86a56b5-19
0.397
MAR-TRE-e86a56b5-58
0.397
MAR-TRE-9d18ae8c-20
0.392
MAR-TRE-e86a56b5-28
0.388
MAR-TRE-e86a56b5-56
0.383
MAR-TRE-e86a56b5-97
0.378
MAR-TRE-e86a56b5-69
0.369
MAR-TRE-85681e92-83
0.365
MAR-TRE-85681e92-49
0.365
MAR-TRE-e86a56b5-39
0.365
MAR-TRE-e86a56b5-98
0.365
MAR-TRE-e86a56b5-55
0.362
MAR-TRE-87acfbcc-51
0.357
MAR-TRE-4f781e27-24
0.357
MAR-TRE-66ac689e-87
0.355
MAR-TRE-85681e92-34
0.353
AAR-POS-d2a4d1df-16
0.348
MAR-TRE-e86a56b5-73
0.343
MAR-TRE-66ac689e-81
0.342
MAR-TRE-e86a56b5-64
0.339
MAR-TRE-e86a56b5-99
0.339
MAR-TRE-e86a56b5-36
0.333
MAR-TRE-4f39ef4a-25
0.333
MAR-TRE-e86a56b5-81
0.333
MAR-TRE-4f781e27-56
0.329
MAR-TRE-4f781e27-39
0.329
NIC-BIO-a68395b7-1
0.325
VOL-CHA-d666e5ae-2
0.324
MAR-TRE-be9ff7d2-84
0.324
MAR-TRE-92684b97-41
0.324
MAR-TRE-92684b97-51
0.324
TRY-UNI-9f475305-11
0.320
VOL-CHA-d666e5ae-3
0.320
MAR-TRE-e82e6c98-20
0.319
NIC-BIO-a68395b7-3
0.319
NIC-BIO-a68395b7-5
0.319
MAR-TRE-85681e92-37
0.319
MAR-TRE-e86a56b5-11
0.318
MAR-TRE-8190bb11-17
0.316
VOL-CHA-d666e5ae-1
0.316
MAR-TRE-ebcc4ad6-35
0.315
MAR-TRE-92684b97-98
0.312
MAR-TRE-8190bb11-48
0.310
MAR-TRE-85681e92-71
0.308
NIC-BIO-a68395b7-2
0.307
MAR-TRE-85681e92-61
0.306
CHA-KIN-45d1307a-1
0.305
MAR-TRE-8190bb11-23
0.305
MAR-TRE-66ac689e-19
0.305
MAR-TRE-be9ff7d2-10
0.305
MAR-TRE-e86a56b5-6
0.304
MAR-TRE-e86a56b5-15
0.304
MAR-TRE-e86a56b5-21
0.304
TRY-UNI-9f475305-10
0.304
MAR-TRE-66ac689e-48
0.303
MAR-TRE-9d18ae8c-14
0.303
VOL-CHA-d666e5ae-4
0.303
MAR-TRE-8190bb11-97
0.301
MAR-TRE-92684b97-75
0.301
MAR-TRE-e86a56b5-37
0.300
NIC-BIO-a68395b7-4
0.299
MAR-TRE-85681e92-85
0.299
MAR-TRE-92684b97-72
0.297
MAR-TRE-4f39ef4a-40
0.296
MAR-TRE-e86a56b5-50
0.296
MAR-TRE-87acfbcc-59
0.293
MAR-TRE-fd17a9b8-75
0.292
VOL-CHA-d666e5ae-5
0.292
MAR-TRE-85681e92-93
0.288
MAR-TRE-4f781e27-84
0.288
MAR-TRE-e82e6c98-79
0.286
MAR-TRE-4f781e27-36
0.286
MAR-TRE-e86a56b5-35
0.286