Molecular Properties | |
SMILES: | Cc1ncc(CO)c(Cn2ccn(Cc3c(CO)cnc(C)c3O)c2=[Au+]Cl)c1O |
MW: | 602.1 |
Fraction sp3: | 0.32 |
HBA: | 8 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 116.56 |
cLogP: | 1.96 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
unacceptable atoms
Undesirable_Elements_Salts
MAR-TRE-4f39ef4a-33
0.764
MAR-TRE-87acfbcc-34
0.377
MAR-TRE-c8530538-57
0.366
MAR-TRE-d3c2bf0e-59
0.350
MAR-TRE-d3c2bf0e-55
0.339
MAR-TRE-d3c2bf0e-13
0.339
MAR-TRE-d3c2bf0e-31
0.323
MAR-TRE-d3c2bf0e-57
0.323
MAR-TRE-d3c2bf0e-70
0.306
MAR-TRE-d3c2bf0e-66
0.304
MAR-TRE-d3c2bf0e-68
0.294
MAR-TRE-d3c2bf0e-41
0.290
MAR-TRE-d3c2bf0e-63
0.286
MAR-TRE-d3c2bf0e-69
0.279
MAR-TRE-d3c2bf0e-76
0.276
MAR-TRE-c8530538-48
0.275
MAR-TRE-d3c2bf0e-27
0.268
MAR-TRE-4f39ef4a-70
0.268
MAR-TRE-d3c2bf0e-16
0.264
MAR-TRE-d3c2bf0e-37
0.263
MAR-TRE-d3c2bf0e-65
0.262
MAR-TRE-d3c2bf0e-80
0.250
MAR-TRE-d3c2bf0e-28
0.250
MAR-TRE-d3c2bf0e-1
0.250
MAR-TRE-d3c2bf0e-52
0.250
MAR-TRE-d3c2bf0e-73
0.246
MAR-TRE-d3c2bf0e-72
0.246
MAR-TRE-4f39ef4a-16
0.244
MAR-TRE-d3c2bf0e-8
0.242
MAR-TRE-d3c2bf0e-14
0.242
MAR-TRE-d3c2bf0e-22
0.242
MAR-TRE-4f39ef4a-76
0.240
MAR-TRE-4f39ef4a-87
0.239
MAR-TRE-d3c2bf0e-56
0.239
MAR-TRE-d3c2bf0e-43
0.238
MAR-TRE-d3c2bf0e-26
0.238
MAR-TRE-d3c2bf0e-48
0.237
MAR-TRE-d3c2bf0e-38
0.237
MAR-TRE-d3c2bf0e-42
0.235
MAR-TRE-d3c2bf0e-36
0.234
MAR-TRE-d3c2bf0e-25
0.233
MAR-TRE-d3c2bf0e-62
0.232
MAR-TRE-d3c2bf0e-46
0.231
MAR-TRE-4f39ef4a-12
0.230
MAR-TRE-d3c2bf0e-82
0.230
MAR-TRE-d3c2bf0e-29
0.229
MAR-TRE-d3c2bf0e-3
0.229
MAR-TRE-d3c2bf0e-74
0.227
MAR-TRE-d3c2bf0e-23
0.227
MAR-TRE-d3c2bf0e-12
0.227
MAR-TRE-d3c2bf0e-44
0.226
MAR-TRE-d3c2bf0e-60
0.224
MAR-TRE-d3c2bf0e-21
0.224
MAR-TRE-d3c2bf0e-33
0.224
MAR-TRE-4f39ef4a-40
0.224
MAR-TRE-4f39ef4a-32
0.224
MAR-TRE-d3c2bf0e-7
0.222
MAR-TRE-d3c2bf0e-71
0.222
MAR-TRE-d3c2bf0e-40
0.222
MAR-TRE-d3c2bf0e-10
0.219
MAR-TRE-4f39ef4a-89
0.219
MAR-TRE-d3c2bf0e-61
0.219
MAR-TRE-d3c2bf0e-34
0.217
MAR-TRE-d3c2bf0e-79
0.217
MAR-TRE-4f39ef4a-11
0.215
MAR-TRE-d3c2bf0e-5
0.214
MAR-TRE-d3c2bf0e-54
0.213
MAR-TRE-4f39ef4a-61
0.213
MAR-TRE-d3c2bf0e-30
0.212
MAR-TRE-d3c2bf0e-50
0.212
MAR-TRE-d3c2bf0e-17
0.211
MAR-TRE-4f39ef4a-23
0.211
MAR-TRE-4f39ef4a-62
0.211
MAR-TRE-4f39ef4a-13
0.210
MAR-TRE-4f39ef4a-8
0.210
MAR-TRE-4f39ef4a-52
0.210
MAR-TRE-d3c2bf0e-58
0.210
MAR-TRE-d3c2bf0e-45
0.209
MAR-TRE-d3c2bf0e-47
0.209
MAR-TRE-4f39ef4a-55
0.207
MAR-TRE-4f39ef4a-83
0.207
MAR-TRE-4f39ef4a-25
0.207
MAR-TRE-d3c2bf0e-75
0.206
MAR-TRE-4f39ef4a-54
0.205
MAR-TRE-4f39ef4a-48
0.205
MAR-TRE-d3c2bf0e-18
0.203
MAR-TRE-d3c2bf0e-35
0.203
MAR-TRE-4f39ef4a-66
0.203
MAR-TRE-4f39ef4a-78
0.203
MAR-TRE-4f39ef4a-59
0.203
MAR-TRE-d3c2bf0e-6
0.203
MAR-TRE-4f39ef4a-20
0.203
MAR-TRE-4f39ef4a-39
0.202
MAR-TRE-4f39ef4a-15
0.202
MAR-TRE-4f39ef4a-58
0.200
MAR-TRE-d3c2bf0e-77
0.200
MAR-TRE-4f39ef4a-21
0.200
MAR-TRE-4f39ef4a-41
0.200
MAR-TRE-d3c2bf0e-51
0.200
MAR-TRE-4f39ef4a-10
0.198