Molecular Properties | |
SMILES: | COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1 |
MW: | 273.11 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 84.34 |
cLogP: | 1.38 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ester
MAR-TRE-85681e92-70
0.698
MAR-TRE-85681e92-91
0.559
MAR-TRE-85681e92-74
0.517
MAR-TRE-85681e92-42
0.485
MAR-TRE-85681e92-46
0.462
MAR-TRE-85681e92-39
0.450
MAR-TRE-85681e92-78
0.441
MAR-TRE-85681e92-40
0.441
MAR-TRE-85681e92-73
0.439
MAR-TRE-e86a56b5-73
0.433
MAR-TRE-e86a56b5-55
0.433
MAR-TRE-e86a56b5-58
0.431
MAR-TRE-85681e92-57
0.429
MAR-TRE-85681e92-88
0.424
MAR-TRE-fffca54f-96
0.414
MAR-TRE-e86a56b5-63
0.414
MAR-TRE-e86a56b5-47
0.403
MAR-TRE-e86a56b5-46
0.397
MAR-TRE-e86a56b5-56
0.393
MAR-TRE-e86a56b5-62
0.393
MAR-TRE-e86a56b5-31
0.385
MAR-TRE-85681e92-29
0.382
MAR-TRE-85681e92-45
0.377
MAR-TRE-e86a56b5-45
0.371
VOL-CHA-d666e5ae-2
0.370
MAR-TRE-9d18ae8c-20
0.366
MAR-TRE-e86a56b5-83
0.365
MAR-TRE-8190bb11-70
0.364
MAR-TRE-85681e92-20
0.362
MAR-TRE-e86a56b5-50
0.362
MAR-TRE-85681e92-92
0.362
MAR-TRE-e86a56b5-69
0.358
MAR-TRE-e86a56b5-98
0.354
MAR-TRE-85681e92-83
0.352
MAR-TRE-e86a56b5-66
0.348
VOL-CHA-d666e5ae-3
0.347
MAR-TRE-66ac689e-87
0.346
MAR-TRE-e86a56b5-36
0.342
VOL-CHA-d666e5ae-1
0.342
AAR-POS-d2a4d1df-16
0.338
MAR-TRE-4f39ef4a-52
0.338
MAR-TRE-8190bb11-76
0.338
MAR-TRE-85681e92-38
0.338
NIC-BIO-a68395b7-1
0.333
MAR-TRE-e86a56b5-67
0.333
TRY-UNI-9f475305-11
0.329
NIC-BIO-a68395b7-3
0.329
NIC-BIO-a68395b7-5
0.329
MAR-TRE-e86a56b5-19
0.329
MAR-TRE-e82e6c98-71
0.329
MAR-TRE-85681e92-37
0.329
MAR-TRE-e86a56b5-99
0.328
NIC-BIO-a68395b7-4
0.325
MAR-TRE-e86a56b5-81
0.324
MAR-TRE-85681e92-64
0.321
MAR-TRE-85681e92-60
0.321
MAR-TRE-e86a56b5-84
0.321
MAR-TRE-4f781e27-56
0.321
MAR-TRE-e86a56b5-28
0.319
MAR-TRE-e86a56b5-97
0.316
NIC-BIO-a68395b7-2
0.316
MAR-TRE-e86a56b5-39
0.313
MAR-TRE-85681e92-49
0.313
MAR-TRE-87acfbcc-12
0.312
TRY-UNI-9f475305-10
0.312
VOL-CHA-d666e5ae-4
0.312
MAR-TRE-4f781e27-24
0.311
MAR-TRE-8190bb11-68
0.309
MAR-TRE-e86a56b5-64
0.308
MAR-TRE-87acfbcc-99
0.307
MAR-TRE-85681e92-34
0.306
MAR-TRE-66ac689e-57
0.301
VOL-CHA-d666e5ae-5
0.301
NIM-UNI-ed9fc491-2
0.301
MAR-TRE-4f781e27-27
0.301
MAR-TRE-85681e92-93
0.300
CHA-KIN-45d1307a-1
0.299
MAR-TRE-c317dd82-38
0.299
MAR-TRE-4f781e27-69
0.298
MAR-TRE-66ac689e-88
0.297
MAR-TRE-4f781e27-84
0.297
MAR-TRE-e82e6c98-34
0.295
MAR-TRE-66ac689e-84
0.295
MAR-TRE-9d18ae8c-14
0.295
MAR-TRE-87acfbcc-51
0.293
MAR-TRE-66ac689e-18
0.293
MAR-TRE-8190bb11-97
0.293
MAR-TRE-4f39ef4a-25
0.293
MAR-TRE-799db12b-47
0.289
NIM-UNI-ed9fc491-1
0.289
MAR-TRE-92684b97-92
0.289
MAR-TRE-e82e6c98-77
0.288
MAR-TRE-799db12b-12
0.287
MAR-TRE-4f781e27-26
0.287
MAR-TRE-799db12b-94
0.286
MAR-TRE-799db12b-46
0.286
MAR-TRE-c317dd82-48
0.286
MAR-TRE-8190bb11-18
0.286
MAR-TRE-9d18ae8c-19
0.282
MAR-TRE-9d18ae8c-24
0.282