Molecular Properties | |
SMILES: | O=C(O)C(CCl)Nc1c[nH]nc1CCl |
MW: | 237.01 |
Fraction sp3: | 0.43 |
HBA: | 3 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 78.01 |
cLogP: | 1.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Filter1_2_halo_ether
Filter6_benzyl_halide
Filter84_nitrogen_mustard
Beta halo carbonyl
Alkyl Halide
MAR-TRE-423310b6-7
0.761
MAR-TRE-423310b6-72
0.756
MAR-TRE-423310b6-9
0.729
MAR-TRE-423310b6-36
0.708
MAR-TRE-423310b6-16
0.700
MAR-TRE-423310b6-29
0.680
MAR-TRE-423310b6-45
0.680
MAR-TRE-423310b6-82
0.680
MAR-TRE-423310b6-24
0.680
MAR-TRE-423310b6-39
0.654
MAR-TRE-423310b6-73
0.633
MAR-TRE-423310b6-53
0.630
MAR-TRE-423310b6-56
0.630
MAR-TRE-423310b6-57
0.620
MAR-TRE-423310b6-31
0.607
MAR-TRE-423310b6-54
0.600
MAR-TRE-423310b6-49
0.588
MAR-TRE-423310b6-88
0.585
MAR-TRE-423310b6-83
0.566
MAR-TRE-423310b6-26
0.549
MAR-TRE-423310b6-68
0.542
MAR-TRE-423310b6-27
0.534
MAR-TRE-423310b6-21
0.525
MAR-TRE-423310b6-22
0.519
MAR-TRE-423310b6-23
0.491
MAR-TRE-423310b6-71
0.491
MAR-TRE-423310b6-62
0.483
MAR-TRE-423310b6-19
0.452
MAR-TRE-423310b6-89
0.444
MAR-TRE-423310b6-85
0.426
MAR-TRE-423310b6-41
0.413
MAR-TRE-423310b6-17
0.407
MAR-TRE-423310b6-40
0.407
MAR-TRE-423310b6-55
0.400
MAR-TRE-423310b6-47
0.394
MAR-TRE-423310b6-94
0.393
MAR-TRE-423310b6-69
0.390
MAR-TRE-423310b6-60
0.387
MAR-TRE-423310b6-32
0.381
MAR-TRE-423310b6-15
0.379
MAR-TRE-423310b6-87
0.377
MAR-TRE-423310b6-14
0.371
MAR-TRE-423310b6-91
0.367
MAR-TRE-423310b6-28
0.350
MAR-TRE-423310b6-8
0.344
MAR-TRE-423310b6-86
0.344
MAR-TRE-423310b6-33
0.344
MAR-TRE-423310b6-59
0.339
MAR-TRE-423310b6-20
0.333
MAR-TRE-423310b6-58
0.333
MAR-TRE-423310b6-67
0.328
MAR-TRE-423310b6-50
0.328
MAR-TRE-423310b6-81
0.323
MAR-TRE-423310b6-76
0.322
MAR-TRE-423310b6-25
0.319
MAR-TRE-423310b6-65
0.317
MAR-TRE-423310b6-46
0.312
MAR-TRE-a78003aa-20
0.312
MAR-TRE-423310b6-30
0.304
MAR-TRE-85681e92-57
0.304
MAR-TRE-87acfbcc-41
0.300
MAR-TRE-423310b6-13
0.299
MAR-TRE-a78003aa-16
0.297
MAR-TRE-a78003aa-91
0.297
MAR-TRE-a78003aa-12
0.297
MAR-TRE-423310b6-92
0.296
MAR-TRE-423310b6-64
0.294
MAR-TRE-423310b6-93
0.294
MAR-TRE-85681e92-73
0.293
MAR-TRE-87acfbcc-21
0.292
MAR-TRE-87acfbcc-91
0.290
MAR-TRE-87acfbcc-7
0.286
MAR-TRE-87acfbcc-20
0.286
MAR-TRE-87acfbcc-15
0.286
MAR-TRE-a78003aa-11
0.284
MAR-TRE-423310b6-77
0.284
MAR-TRE-85681e92-88
0.283
MAR-TRE-87acfbcc-22
0.279
MAR-TRE-87acfbcc-67
0.279
MAR-TRE-87acfbcc-9
0.279
MAR-TRE-423310b6-75
0.279
MAR-TRE-87acfbcc-87
0.279
MAR-TRE-423310b6-70
0.279
MAR-TRE-423310b6-18
0.278
MAR-TRE-423310b6-61
0.278
MAR-TRE-87acfbcc-63
0.275
MAR-TRE-423310b6-44
0.273
MAR-TRE-423310b6-80
0.273
MAR-TRE-87acfbcc-16
0.269
MAR-TRE-423310b6-66
0.268
MAR-TRE-87acfbcc-79
0.267
MAR-TRE-a78003aa-27
0.266
MAR-TRE-87acfbcc-2
0.265
MAR-TRE-87acfbcc-53
0.264
MAR-TRE-423310b6-10
0.263
MAR-TRE-423310b6-51
0.262
MAR-TRE-87acfbcc-47
0.262
MAR-TRE-a78003aa-6
0.262
MAR-TRE-a78003aa-8
0.261
MAR-TRE-87acfbcc-36
0.258