Molecular Properties | |
SMILES: | O=C(Cn1ccn(CC(=O)c2ccc(Br)cc2)c1=[Au+]Cl)c1ccc(Br)cc1 |
MW: | 691.88 |
Fraction sp3: | 0.11 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 44.0 |
cLogP: | 5.35 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
aryl bromide
unacceptable atoms
Ketone
Undesirable_Elements_Salts
MAR-TRE-d3c2bf0e-29
0.633
MAR-TRE-d3c2bf0e-37
0.467
MAR-TRE-d3c2bf0e-65
0.420
MAR-TRE-0fda4e82-39
0.397
MAR-TRE-d3c2bf0e-73
0.389
MAR-TRE-d3c2bf0e-59
0.364
MAR-TRE-d3c2bf0e-81
0.321
MAR-TRE-d3c2bf0e-63
0.320
MAR-TRE-d3c2bf0e-75
0.310
MAR-TRE-d3c2bf0e-76
0.308
MAR-TRE-d3c2bf0e-67
0.302
MAR-TRE-d3c2bf0e-58
0.302
MAR-TRE-d3c2bf0e-42
0.300
MAR-TRE-d3c2bf0e-52
0.298
MAR-TRE-d3c2bf0e-78
0.292
MAR-TRE-d3c2bf0e-3
0.290
MAR-TRE-d3c2bf0e-8
0.288
MAR-TRE-d3c2bf0e-15
0.281
MAR-TRE-d3c2bf0e-36
0.281
MAR-TRE-d3c2bf0e-82
0.278
MAR-TRE-d3c2bf0e-18
0.275
MAR-TRE-d3c2bf0e-72
0.275
MAR-TRE-d3c2bf0e-1
0.274
MAR-TRE-d3c2bf0e-62
0.274
MAR-TRE-d3c2bf0e-49
0.273
MAR-TRE-d3c2bf0e-70
0.271
MAR-TRE-d3c2bf0e-32
0.267
MAR-TRE-d3c2bf0e-48
0.264
MAR-TRE-d3c2bf0e-77
0.263
MAR-TRE-d3c2bf0e-13
0.262
MAR-TRE-4f39ef4a-55
0.257
MAR-TRE-d3c2bf0e-46
0.254
MAR-TRE-d3c2bf0e-41
0.254
MAR-TRE-4f39ef4a-6
0.254
MAR-TRE-d3c2bf0e-47
0.250
MAR-TRE-d3c2bf0e-54
0.250
MAR-TRE-d3c2bf0e-23
0.250
MAR-TRE-d3c2bf0e-44
0.250
MAR-TRE-d3c2bf0e-45
0.250
MAR-TRE-4f39ef4a-23
0.246
MAR-TRE-d3c2bf0e-21
0.246
MAR-TRE-d3c2bf0e-57
0.246
MAR-TRE-d3c2bf0e-14
0.246
MAR-TRE-d3c2bf0e-40
0.246
MAR-TRE-d3c2bf0e-22
0.246
MAR-TRE-4f39ef4a-51
0.244
MAR-TRE-d3c2bf0e-68
0.242
MAR-TRE-d3c2bf0e-11
0.242
MAR-TRE-d3c2bf0e-7
0.242
MAR-TRE-d3c2bf0e-55
0.242
MAR-TRE-d3c2bf0e-43
0.241
MAR-TRE-d3c2bf0e-26
0.241
MAR-TRE-d3c2bf0e-38
0.241
MAR-TRE-4f39ef4a-80
0.239
MAR-TRE-d3c2bf0e-10
0.239
DRR-IMP-dff87f5e-7
0.239
MAR-TRE-4f39ef4a-25
0.237
MAR-TRE-d3c2bf0e-25
0.236
MAR-TRE-d3c2bf0e-66
0.235
MAR-TRE-d3c2bf0e-27
0.235
MAR-TRE-14ce9fd6-68
0.234
MAR-TRE-d3c2bf0e-19
0.234
MAR-TRE-d3c2bf0e-28
0.233
MAR-TRE-d3c2bf0e-50
0.233
MAR-TRE-d3c2bf0e-80
0.233
MAR-TRE-4f39ef4a-41
0.233
MAR-TRE-d3c2bf0e-9
0.232
MAR-TRE-4f39ef4a-12
0.232
MAR-TRE-4f39ef4a-88
0.232
MAR-TRE-d3c2bf0e-17
0.231
MAR-TRE-d3c2bf0e-24
0.231
MAR-TRE-d3c2bf0e-74
0.230
MAR-TRE-d3c2bf0e-69
0.227
MAR-TRE-d3c2bf0e-60
0.226
MAR-TRE-d3c2bf0e-31
0.226
MAR-TRE-d3c2bf0e-71
0.224
MAR-TRE-4f39ef4a-75
0.224
MAR-TRE-d3c2bf0e-53
0.224
MAR-TRE-4f39ef4a-45
0.224
BRU-UNI-248b30bc-44
0.223
MAR-TRE-4f781e27-73
0.222
MAR-TRE-4f39ef4a-22
0.221
MAR-TRE-1c920f6f-47
0.221
MAR-TRE-4f39ef4a-43
0.221
AAR-POS-d2a4d1df-15
0.220
MAR-TRE-d3c2bf0e-34
0.219
MAR-TRE-4f39ef4a-18
0.218
MAR-TRE-d3c2bf0e-2
0.217
MAR-TRE-4f39ef4a-70
0.217
MAR-TRE-4f39ef4a-27
0.216
MAR-TRE-4f39ef4a-74
0.216
MAR-TRE-d3c2bf0e-64
0.215
MAR-TRE-4f39ef4a-16
0.215
MAR-TRE-d3c2bf0e-16
0.214
LOR-NEU-c8f11034-2
0.214
MAR-TRE-4f39ef4a-86
0.214
MAR-TRE-d3c2bf0e-39
0.212
MAR-TRE-4f39ef4a-53
0.212
MAR-TRE-d3c2bf0e-12
0.211
MAR-TRE-4f39ef4a-72
0.211