Molecular Properties | |
SMILES: | CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1 |
MW: | 345.07 |
Fraction sp3: | 0.4 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 91.56 |
cLogP: | 2.59 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1607926242 |
MolPort: | MolPort-001-905-772 |
MAR-TRE-0fda4e82-36
0.878
MAR-TRE-1c920f6f-38
0.587
MAR-TRE-1c920f6f-58
0.580
MAR-TRE-1c920f6f-19
0.568
MAR-TRE-14ce9fd6-76
0.566
MAR-TRE-a3327163-80
0.549
MAR-TRE-0fda4e82-13
0.542
MAR-TRE-1c920f6f-25
0.519
MAR-TRE-1c920f6f-1
0.516
MAR-TRE-6c5ef77a-33
0.512
MAR-TRE-14ce9fd6-19
0.506
MAR-TRE-14ce9fd6-20
0.500
MAR-TRE-14ce9fd6-7
0.500
MAR-TRE-14ce9fd6-6
0.489
MAR-TRE-14ce9fd6-22
0.488
MAR-TRE-14ce9fd6-80
0.487
MAR-TRE-14ce9fd6-92
0.487
MAR-TRE-1c920f6f-17
0.477
MAR-TRE-1c920f6f-15
0.466
MAR-TRE-14ce9fd6-75
0.463
MAR-TRE-1c920f6f-11
0.456
MAR-TRE-1c920f6f-56
0.449
MAR-TRE-14ce9fd6-18
0.442
MAR-TRE-14ce9fd6-81
0.412
MAR-TRE-14ce9fd6-96
0.410
MAR-TRE-14ce9fd6-11
0.409
MAR-TRE-6c5ef77a-27
0.409
MAR-TRE-14ce9fd6-90
0.400
MAR-TRE-14ce9fd6-40
0.396
MAR-TRE-14ce9fd6-79
0.388
MAR-TRE-6c5ef77a-68
0.375
MAR-TRE-6c5ef77a-19
0.372
MAR-TRE-1c920f6f-68
0.367
MAR-TRE-14ce9fd6-12
0.366
MAR-TRE-14ce9fd6-14
0.366
MAR-TRE-14ce9fd6-5
0.360
MAR-TRE-6c5ef77a-26
0.351
MAR-TRE-14ce9fd6-42
0.351
MAR-TRE-14ce9fd6-91
0.349
MAR-TRE-a3327163-29
0.344
MAR-TRE-1c920f6f-13
0.340
MAR-TRE-1c920f6f-16
0.337
MAR-TRE-0fda4e82-63
0.333
MAR-TRE-1c920f6f-100
0.333
MAR-TRE-14ce9fd6-93
0.333
MAR-TRE-a3327163-82
0.330
MAR-TRE-6c5ef77a-29
0.324
MAR-TRE-0fda4e82-31
0.320
MAR-TRE-14ce9fd6-46
0.319
MAR-TRE-6c5ef77a-28
0.317
MAR-TRE-1c920f6f-20
0.316
MAR-TRE-6c5ef77a-14
0.316
MAR-TRE-a3327163-71
0.308
MAR-TRE-6c5ef77a-20
0.306
MAR-TRE-a3327163-15
0.302
MAR-TRE-1c920f6f-95
0.297
MAR-TRE-a3327163-18
0.295
MAR-TRE-a3327163-88
0.293
MAR-TRE-d0525fbf-93
0.291
MAR-TRE-14ce9fd6-15
0.289
MAR-TRE-0fda4e82-46
0.288
MAR-TRE-e82e6c98-87
0.283
MAR-TRE-a3327163-50
0.281
MAR-TRE-6c5ef77a-48
0.281
MAR-TRE-6c5ef77a-31
0.278
MAR-TRE-6c5ef77a-17
0.278
MAR-TRE-fd17a9b8-23
0.277
MAR-TRE-a3327163-11
0.277
MAR-TRE-0fda4e82-30
0.276
MAR-TRE-6c5ef77a-32
0.274
MAR-TRE-6c5ef77a-22
0.273
MAR-TRE-a3327163-20
0.273
MAR-TRE-a3327163-61
0.265
MAR-TRE-0fda4e82-6
0.265
MAR-TRE-1c920f6f-3
0.265
MAR-TRE-0fda4e82-47
0.265
MAR-TRE-0fda4e82-42
0.264
MAR-TRE-1c920f6f-12
0.264
MAR-TRE-0fda4e82-89
0.262
MAR-TRE-a3327163-24
0.262
MAR-TRE-6c5ef77a-9
0.260
MAR-TRE-1c920f6f-96
0.260
MAR-TRE-0fda4e82-43
0.259
MAR-TRE-a3327163-37
0.259
MAR-TRE-14ce9fd6-70
0.258
MAR-TRE-6c5ef77a-71
0.258
MAR-TRE-a3327163-6
0.258
MAR-TRE-6c5ef77a-96
0.257
MAR-TRE-1c920f6f-30
0.257
MAR-TRE-0fda4e82-18
0.257
MAR-TRE-6c5ef77a-11
0.256
MAR-TRE-6c5ef77a-18
0.255
MAR-TRE-a3327163-21
0.255
MAR-TRE-6c5ef77a-67
0.255
MAR-TRE-14ce9fd6-43
0.255
MAR-TRE-f5c2d31c-6
0.255
MAR-TRE-6c5ef77a-47
0.255
MAR-TRE-0fda4e82-53
0.255
MAR-TRE-1c920f6f-85
0.253
MAR-TRE-a3327163-8
0.253