Molecular Properties | |
SMILES: | Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1 |
MW: | 510.09 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 35.64 |
cLogP: | 3.33 |
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-d3c2bf0e-57
0.540
MAR-TRE-d3c2bf0e-75
0.400
MAT-POS-ea426761-52
0.392
MAR-TRE-d3c2bf0e-76
0.380
MAR-TRE-d3c2bf0e-3
0.373
MAR-TRE-d3c2bf0e-36
0.370
MAR-TRE-d3c2bf0e-54
0.365
MAR-TRE-d3c2bf0e-1
0.356
MAR-TRE-d3c2bf0e-82
0.346
MAR-TRE-d3c2bf0e-52
0.339
MAR-TRE-d3c2bf0e-34
0.339
MAR-TRE-d3c2bf0e-37
0.314
MAR-TRE-aca67d11-35
0.312
MAR-TRE-d3c2bf0e-47
0.310
MAR-TRE-d3c2bf0e-17
0.306
MAR-TRE-d3c2bf0e-21
0.305
MAR-TRE-d3c2bf0e-55
0.300
MAR-TRE-d3c2bf0e-19
0.297
MAR-TRE-d3c2bf0e-32
0.297
DRR-IMP-38dce17f-5
0.297
MAR-TRE-d3c2bf0e-64
0.290
MAR-TRE-d3c2bf0e-63
0.288
MAR-TRE-d3c2bf0e-73
0.288
MAR-TRE-d3c2bf0e-65
0.286
MAR-TRE-c8530538-47
0.284
MAR-TRE-4b834d9a-44
0.282
JON-UIO-066ce08b-3
0.281
BEN-DND-93268d01-4
0.278
MAR-TRE-d3c2bf0e-11
0.277
RIC-ARG-a8e88843-1
0.275
MAR-TRE-d3c2bf0e-79
0.274
MAR-TRE-d0525fbf-34
0.273
MAR-TRE-d3c2bf0e-41
0.271
MAR-TRE-d3c2bf0e-72
0.269
JUL-TUD-06b2044f-155
0.269
MAR-TRE-d3c2bf0e-59
0.267
MAR-TRE-d3c2bf0e-29
0.266
MAR-TRE-d3c2bf0e-16
0.265
MAR-TRE-d3c2bf0e-33
0.262
MAR-TRE-4f39ef4a-23
0.261
MAR-TRE-d3c2bf0e-26
0.259
MAR-TRE-d3c2bf0e-68
0.258
MAR-TRE-aca67d11-6
0.257
MAR-TRE-d3c2bf0e-42
0.254
MAR-TRE-d3c2bf0e-66
0.250
MAR-TRE-c8530538-98
0.250
MAR-SOS-82e3a7c7-6
0.247
MAR-SOS-c7881798-6
0.247
MAR-TRE-c8530538-40
0.247
MAR-TRE-4f39ef4a-12
0.246
MAR-TRE-d3c2bf0e-23
0.246
MAR-TRE-d3c2bf0e-70
0.246
MAR-TRE-b77b7921-76
0.244
MAR-TRE-f6f5f473-86
0.244
MAR-TRE-d3c2bf0e-69
0.242
MAR-TRE-d3c2bf0e-31
0.242
MAR-TRE-4f39ef4a-76
0.239
MAR-TRE-423310b6-84
0.239
MAR-TRE-d3c2bf0e-13
0.238
MAR-TRE-d3c2bf0e-43
0.237
MAR-TRE-d3c2bf0e-10
0.235
LON-WEI-4d77710c-49
0.235
MAR-TRE-9d18ae8c-51
0.235
LON-WEI-5e7d1b3e-49
0.235
AAR-POS-0daf6b7e-37
0.234
MAR-TRE-4f781e27-44
0.234
MAR-TRE-4f39ef4a-6
0.233
MAR-TRE-74c6519b-83
0.233
MAR-TRE-d3c2bf0e-2
0.232
TRI-UNI-97428359-1
0.232
MAR-TRE-3e4e6814-40
0.232
DAN-MCD-52f1549c-1
0.231
MAR-TRE-4f39ef4a-39
0.231
DAN-MCD-8aee1169-1
0.231
MAR-TRE-b77b7921-62
0.230
MAR-TRE-1c920f6f-75
0.230
MAR-TRE-d3c2bf0e-46
0.230
MAR-TRE-4f39ef4a-15
0.229
MAR-TRE-4f39ef4a-88
0.229
MAR-TRE-d0525fbf-62
0.228
MAR-TRE-d3c2bf0e-67
0.228
MAR-TRE-d3c2bf0e-39
0.227
MAR-TRE-3e4e6814-77
0.227
MAR-TRE-d3c2bf0e-24
0.227
MAR-TRE-a3327163-31
0.227
CAT-CEN-91a3f3b0-1
0.226
AAR-UNI-c25c2f1e-54
0.225
MAR-TRE-b77b7921-58
0.225
MAR-TRE-74c6519b-38
0.225
MAR-TRE-74c6519b-43
0.224
MAR-TRE-d3c2bf0e-81
0.224
MAR-TRE-d3c2bf0e-44
0.224
SAD-SAT-5b1897b2-3
0.224
MAR-TRE-4f39ef4a-82
0.224
MAR-TRE-b77b7921-86
0.224
MAR-TRE-d3c2bf0e-60
0.222
MAR-TRE-f6f5f473-19
0.222
THO-SYG-cc9e9a11-1
0.222
THO-SYG-cc9e9a11-5
0.222
MAR-TRE-74c6519b-4
0.221