Molecular Properties | |
SMILES: | Cn1cncc1CC(C(=O)O)n1ccn(C(Cc2cncn2C)C(=O)O)c1=[Au+]Cl |
MW: | 604.09 |
Fraction sp3: | 0.35 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 120.1 |
cLogP: | 1.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
too many COOH groups (>1)
unacceptable atoms
Undesirable_Elements_Salts
MAR-TRE-d3c2bf0e-22
0.491
MAR-TRE-d3c2bf0e-26
0.481
MAR-TRE-d3c2bf0e-44
0.472
MAR-TRE-d3c2bf0e-28
0.464
MAR-TRE-d3c2bf0e-46
0.464
MAR-TRE-d3c2bf0e-45
0.431
MAR-TRE-4f39ef4a-89
0.422
MAR-TRE-4f39ef4a-54
0.412
MAR-TRE-4f39ef4a-48
0.412
MAR-TRE-4f39ef4a-78
0.400
MAR-TRE-4f39ef4a-32
0.397
MAR-TRE-4f39ef4a-40
0.397
MAR-TRE-4f39ef4a-44
0.391
MAR-TRE-87acfbcc-5
0.389
MAR-TRE-4f39ef4a-86
0.388
MAR-TRE-d3c2bf0e-14
0.386
MAR-TRE-d3c2bf0e-11
0.385
MAR-TRE-4f39ef4a-24
0.384
MAR-TRE-d3c2bf0e-74
0.383
MAR-TRE-4f39ef4a-62
0.382
MAR-TRE-4f39ef4a-11
0.380
MAR-TRE-4f39ef4a-21
0.380
MAR-TRE-4f39ef4a-10
0.375
MAR-TRE-4f39ef4a-13
0.370
MAR-TRE-4f39ef4a-30
0.370
MAR-TRE-4f39ef4a-67
0.366
MAR-TRE-4f39ef4a-68
0.366
MAR-TRE-4f39ef4a-29
0.365
MAR-TRE-d3c2bf0e-40
0.362
MAR-TRE-d3c2bf0e-25
0.357
MAR-TRE-4f39ef4a-35
0.357
MAR-TRE-4f39ef4a-61
0.348
MAR-TRE-d3c2bf0e-43
0.333
MAR-TRE-4f39ef4a-5
0.333
MAR-TRE-4f39ef4a-50
0.325
MAR-TRE-4f39ef4a-51
0.325
MAR-TRE-36bf7dba-47
0.325
MAR-TRE-d3c2bf0e-80
0.323
MAR-TRE-4f39ef4a-31
0.321
MAR-TRE-4f39ef4a-57
0.321
MAR-TRE-4f39ef4a-66
0.319
MAR-TRE-4f39ef4a-26
0.318
MAR-TRE-4f39ef4a-83
0.312
MAR-TRE-4f39ef4a-34
0.310
MAR-TRE-4f39ef4a-88
0.310
MAR-TRE-d3c2bf0e-50
0.302
MAR-TRE-4f39ef4a-59
0.300
MAR-TRE-4f39ef4a-63
0.299
MAR-TRE-4f39ef4a-52
0.299
MAR-TRE-4f39ef4a-15
0.298
MAR-TRE-d3c2bf0e-71
0.295
MAR-TRE-d3c2bf0e-39
0.294
MAR-TRE-d3c2bf0e-60
0.292
MAR-TRE-4f39ef4a-90
0.289
MAR-TRE-4f39ef4a-69
0.288
MAR-TRE-4f39ef4a-6
0.276
MAR-TRE-4f39ef4a-53
0.275
MAR-TRE-4f39ef4a-25
0.274
MAR-TRE-4f39ef4a-74
0.273
MAR-TRE-4f39ef4a-76
0.267
PET-UNK-8df914d1-4
0.263
MAR-TRE-d3c2bf0e-58
0.262
MAR-TRE-d3c2bf0e-9
0.262
MAR-TRE-d3c2bf0e-52
0.262
MAR-TRE-4f39ef4a-9
0.261
MAR-TRE-d3c2bf0e-18
0.259
MAR-TRE-d3c2bf0e-59
0.258
RAF-POL-950dada1-5
0.256
MAR-TRE-d3c2bf0e-37
0.254
MAR-TRE-d3c2bf0e-65
0.254
MAR-TRE-d3c2bf0e-33
0.254
MAR-TRE-4f39ef4a-23
0.253
MAR-TRE-4f39ef4a-82
0.250
MAR-TRE-d3c2bf0e-56
0.250
MAR-TRE-d3c2bf0e-61
0.250
MAR-TRE-4f39ef4a-75
0.250
BAR-COM-4e090d3a-52
0.247
MAR-TRE-4f39ef4a-80
0.247
MAR-TRE-d3c2bf0e-15
0.246
MAR-TRE-4f39ef4a-84
0.244
MAR-TRE-4f39ef4a-71
0.243
MAR-TRE-4f39ef4a-12
0.240
MAR-TRE-d3c2bf0e-20
0.239
MAR-TRE-d3c2bf0e-73
0.239
MAR-TRE-d3c2bf0e-81
0.238
MAR-TRE-4f39ef4a-33
0.237
MAR-TRE-d3c2bf0e-35
0.234
MAR-TRE-d3c2bf0e-63
0.233
MAR-TRE-4f39ef4a-45
0.232
MAR-TRE-4f39ef4a-14
0.231
MAR-TRE-d3c2bf0e-77
0.231
MAR-TRE-8190bb11-93
0.230
MAR-TRE-4f39ef4a-28
0.230
MAR-TRE-d3c2bf0e-6
0.230
MAR-TRE-4f39ef4a-22
0.229
MAR-TRE-d3c2bf0e-34
0.229
MAR-TRE-d3c2bf0e-78
0.228
MAR-TRE-4f39ef4a-20
0.228
MAR-TRE-4f39ef4a-70
0.227
MAR-TRE-d3c2bf0e-2
0.227