Molecular Properties | |
SMILES: | Cn1ccn(C(Cc2c[nH]c3ccccc23)C(=O)O)c1=[Au+]Cl |
MW: | 501.05 |
Fraction sp3: | 0.2 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 62.95 |
cLogP: | 2.94 |
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-9
0.761
MAR-TRE-4f39ef4a-51
0.676
MAR-TRE-4f39ef4a-31
0.667
MAR-TRE-4f39ef4a-57
0.667
MAR-TRE-4f39ef4a-26
0.658
MAR-TRE-4f39ef4a-50
0.653
MAR-TRE-4f39ef4a-34
0.641
MAR-TRE-4f39ef4a-11
0.534
MAR-TRE-4f39ef4a-54
0.507
MAR-TRE-4f39ef4a-21
0.474
MAR-TRE-4f39ef4a-40
0.473
MAR-TRE-4f39ef4a-10
0.468
MAR-TRE-4f39ef4a-44
0.467
MAR-TRE-4f39ef4a-13
0.462
MAR-TRE-4f39ef4a-30
0.462
MAR-TRE-4f39ef4a-24
0.456
MAR-TRE-4f39ef4a-32
0.453
MAR-TRE-4f39ef4a-48
0.447
MAR-TRE-f5c2d31c-47
0.432
MAR-TRE-4f39ef4a-86
0.427
MAR-TRE-4f39ef4a-89
0.419
MAR-TRE-4f39ef4a-78
0.419
MAR-TRE-85681e92-33
0.417
MAR-UCB-195bc32d-18
0.417
MAR-TRE-4f39ef4a-61
0.408
MAR-TRE-4f39ef4a-68
0.405
MAR-TRE-4f39ef4a-67
0.405
MAR-TRE-4f39ef4a-62
0.403
MAR-TRE-4f39ef4a-29
0.402
NIC-BIO-3276ca7f-2
0.402
MAR-TRE-4f39ef4a-35
0.397
SAN-PRS-3c4a6997-2
0.395
NIC-BIO-3276ca7f-7
0.391
MAR-TRE-4f39ef4a-83
0.386
MAR-UCB-195bc32d-9
0.383
CUN-WAB-25b584ee-1
0.382
JOH-MSK-a63bdd1d-10
0.370
MAR-TRE-4f781e27-69
0.363
MAR-TRE-4f781e27-6
0.359
MAR-TRE-4f39ef4a-52
0.357
MAR-UCB-195bc32d-22
0.354
MAR-TRE-74c6519b-79
0.351
MAR-TRE-d3c2bf0e-11
0.351
CUN-WAB-25b584ee-2
0.350
ANT-OPE-ab37bd51-2
0.345
MAR-TRE-85681e92-68
0.344
SUN-WAB-e274cdaf-1
0.343
YIA-UNI-71f25a82-2
0.343
MAR-TRE-d3c2bf0e-26
0.343
MAR-TRE-4f39ef4a-63
0.341
WIL-UNI-1faa9b10-29
0.340
SAL-INS-68b48d12-9
0.340
MAR-TRE-85681e92-53
0.337
MAR-TRE-d3c2bf0e-12
0.333
MAR-TRE-d3c2bf0e-28
0.333
MAR-TRE-d3c2bf0e-46
0.333
SAL-INS-68b48d12-7
0.330
MAR-TRE-b77b7921-67
0.330
YIA-UNI-71f25a82-1
0.330
MAR-TRE-4f39ef4a-76
0.329
MAR-TRE-4f39ef4a-59
0.329
MAR-TRE-4f39ef4a-66
0.329
MAR-TRE-d3c2bf0e-22
0.329
MAR-TRE-85681e92-69
0.323
NJA-MAN-b9fb953f-5
0.321
SAL-INS-68b48d12-10
0.321
MAR-TRE-36bf7dba-27
0.317
MAR-TRE-d3c2bf0e-44
0.314
MAR-TRE-36bf7dba-26
0.314
MAT-POS-162a9720-8
0.313
RED-RED-10c9212c-42
0.312
SAL-INS-68b48d12-8
0.312
SAL-INS-68b48d12-6
0.310
SAL-INS-68b48d12-5
0.310
MAR-TRE-fd17a9b8-35
0.309
MAR-TRE-4f39ef4a-15
0.309
AAR-UNI-c25c2f1e-26
0.308
MAR-TRE-fd17a9b8-10
0.306
AAR-UNI-c25c2f1e-29
0.305
AAR-UNI-c25c2f1e-72
0.304
MAR-TRE-4f39ef4a-90
0.302
MAR-TRE-36bf7dba-21
0.302
AAR-UNI-c25c2f1e-34
0.301
RED-RED-10c9212c-33
0.300
MAR-TRE-d3c2bf0e-32
0.300
AAR-UNI-c25c2f1e-73
0.299
ALP-POS-a3de0cb1-15
0.296
LON-WEI-5e7d1b3e-20
0.295
LON-WEI-4d77710c-20
0.295
ALP-POS-8ed8d9ec-2
0.294
FEL-WAB-fb168420-3
0.294
MAR-TRE-d3c2bf0e-45
0.293
MAR-TRE-d3c2bf0e-74
0.293
MAR-TRE-d3c2bf0e-39
0.291
MAR-UCB-195bc32d-4
0.289
MAR-TRE-4f39ef4a-88
0.289
MAT-POS-ea426761-94
0.288
NIM-UNI-310206f0-31
0.288
NIM-UNI-310206f0-49
0.288
MAR-TRE-d3c2bf0e-19
0.286