Molecular Properties | |
SMILES: | Cn1ccn(CCC(=O)NC(Cc2c[nH]cn2)C(=O)O)c1=[Au+]Cl |
MW: | 523.07 |
Fraction sp3: | 0.38 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 104.94 |
cLogP: | 0.52 |
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
Long aliphatic chain
Undesirable_Elements_Salts
MAR-TRE-4f39ef4a-54
0.521
MAR-TRE-4f39ef4a-6
0.474
MAR-TRE-4f39ef4a-83
0.468
MAR-TRE-4f39ef4a-74
0.449
MAR-TRE-4f39ef4a-76
0.410
MAR-TRE-4f39ef4a-25
0.402
MAR-TRE-4f39ef4a-88
0.385
MAR-TRE-87acfbcc-63
0.370
MAR-TRE-4f39ef4a-82
0.369
MAR-TRE-4f39ef4a-12
0.367
MAR-TRE-4f39ef4a-45
0.365
MAR-TRE-4f39ef4a-23
0.362
MAR-TRE-aca67d11-15
0.348
MAR-TRE-4f39ef4a-90
0.345
MAR-TRE-4f39ef4a-78
0.342
MAR-TRE-4f39ef4a-16
0.337
MAR-TRE-4f39ef4a-61
0.333
MAR-TRE-87acfbcc-99
0.326
MAR-TRE-4f39ef4a-32
0.325
MAR-TRE-4f39ef4a-48
0.321
MAR-TRE-4f39ef4a-11
0.314
MAR-TRE-4f39ef4a-69
0.313
MAR-TRE-4f39ef4a-31
0.312
MAR-TRE-4f39ef4a-57
0.312
MAR-TRE-4f39ef4a-40
0.310
MAR-TRE-4f39ef4a-89
0.309
MAR-TRE-4f39ef4a-59
0.309
MAR-TRE-4f39ef4a-5
0.309
MAR-TRE-4f39ef4a-13
0.307
MAR-TRE-4f39ef4a-44
0.306
MAR-TRE-d3c2bf0e-22
0.306
MAR-TRE-4f39ef4a-68
0.302
MAR-TRE-4f39ef4a-67
0.302
MAR-TRE-4f39ef4a-51
0.302
MAR-TRE-4f39ef4a-50
0.302
MAR-TRE-4f39ef4a-86
0.301
MAR-TRE-4f39ef4a-21
0.299
MAR-TRE-4f39ef4a-62
0.298
MAR-TRE-d3c2bf0e-12
0.298
MAR-TRE-4f39ef4a-26
0.296
MAR-TRE-4f39ef4a-10
0.295
MAR-TRE-4f39ef4a-35
0.294
MAR-TRE-4f39ef4a-30
0.292
MAR-TRE-4f39ef4a-34
0.290
MAR-TRE-4f39ef4a-70
0.289
MAR-TRE-4f39ef4a-24
0.289
MAR-TRE-d3c2bf0e-26
0.284
MAR-TRE-4f39ef4a-33
0.281
MAR-TRE-4f39ef4a-87
0.280
MAR-TRE-4f39ef4a-52
0.278
MAR-TRE-4f39ef4a-80
0.277
MAR-TRE-d3c2bf0e-52
0.276
MAR-TRE-d3c2bf0e-46
0.276
MAR-TRE-d3c2bf0e-28
0.276
MAR-TRE-4f39ef4a-29
0.275
MAR-TRE-d3c2bf0e-44
0.274
MAR-TRE-4f39ef4a-20
0.273
MAR-TRE-4f39ef4a-9
0.273
UNK-CYC-68f84b31-78
0.270
MAR-TRE-4f39ef4a-58
0.270
MAR-TRE-4f39ef4a-39
0.269
MAR-TRE-d3c2bf0e-43
0.267
MAR-TRE-4f39ef4a-75
0.265
MAR-TRE-4f39ef4a-66
0.262
MAR-TRE-4f39ef4a-71
0.259
MAR-TRE-4f39ef4a-28
0.258
MAR-TRE-d3c2bf0e-45
0.256
MAR-TRE-4f39ef4a-53
0.256
MAR-TRE-4f39ef4a-27
0.256
MAR-TRE-d3c2bf0e-37
0.254
MAR-TRE-d3c2bf0e-40
0.253
MAR-TRE-4f39ef4a-63
0.250
MAR-TRE-aca67d11-45
0.247
MAR-TRE-d3c2bf0e-25
0.247
MAR-TRE-d3c2bf0e-1
0.244
MAR-TRE-e82e6c98-20
0.242
MAR-TRE-d3c2bf0e-3
0.241
SAL-INS-cba98abe-7
0.240
MAR-TRE-aca67d11-14
0.239
MAR-TRE-d3c2bf0e-60
0.237
MAR-TRE-d3c2bf0e-65
0.237
MAR-TRE-87acfbcc-5
0.237
MAR-TRE-87acfbcc-59
0.237
MAR-TRE-d3c2bf0e-11
0.235
MAR-TRE-e86a56b5-49
0.235
MAR-TRE-4f39ef4a-79
0.234
MAR-TRE-d3c2bf0e-77
0.234
MAR-TRE-e82e6c98-72
0.233
MAR-TRE-4f39ef4a-84
0.232
MAR-TRE-36bf7dba-76
0.232
MAR-TRE-d3c2bf0e-76
0.230
MAR-TRE-d3c2bf0e-19
0.229
MAR-TRE-d3c2bf0e-32
0.229
MAR-TRE-d3c2bf0e-62
0.229
MAR-TRE-4f781e27-24
0.228
MAR-TRE-d3c2bf0e-80
0.228
MAR-TRE-d3c2bf0e-82
0.227
MAR-TRE-4f39ef4a-73
0.226
MAR-TRE-d3c2bf0e-47
0.225
MAR-TRE-d3c2bf0e-59
0.225