Molecular Properties | |
SMILES: | CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3ccccc3)c2)nc1 |
MW: | 349.15 |
Fraction sp3: | 0.16 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 88.91 |
cLogP: | 2.2 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2029332574 |
dyes5A(27)
MAR-TRE-3e4e6814-85
0.662
MAR-TRE-67513f76-21
0.627
MAR-TRE-b77b7921-92
0.619
MAR-TRE-9c797165-67
0.573
MAR-TRE-b77b7921-35
0.562
MAR-TRE-67513f76-16
0.557
MAR-TRE-b77b7921-95
0.542
MAR-TRE-9c797165-16
0.540
MAR-TRE-4b834d9a-38
0.529
MAR-TRE-74c6519b-14
0.512
MAR-TRE-3e4e6814-57
0.449
MAR-TRE-f6f5f473-98
0.441
MAR-TRE-9c797165-90
0.438
MAR-TRE-67513f76-1
0.438
MAR-TRE-67513f76-53
0.433
ANT-DIA-b7f58f21-4
0.412
ALE-UNK-fca05062-4
0.342
MAR-TRE-0fda4e82-1
0.340
ALE-UNK-fca05062-3
0.329
MAR-TRE-67513f76-74
0.318
MAR-TRE-0fda4e82-24
0.307
MAT-POS-b5746674-112
0.305
MAK-UNK-b2c98f02-3
0.304
MAK-UNK-37f1d6fa-2
0.302
AAR-UNI-c25c2f1e-56
0.292
MAR-TRE-4b834d9a-75
0.286
MAK-UNK-194150d3-12
0.284
MAR-TRE-8190bb11-69
0.283
AAR-UNI-c25c2f1e-62
0.279
MAK-UNK-129dcd6f-8
0.278
MAR-TRE-74c6519b-60
0.278
MAR-TRE-9c797165-10
0.274
MAR-TRE-74c6519b-52
0.274
ROM-UNK-ef52a3c9-4
0.270
MAR-TRE-6a44bbf2-44
0.270
LON-WEI-b2874fec-22
0.267
MAK-UNK-8145c7a0-5
0.267
DAR-DIA-03336633-9
0.267
WIL-UNI-5578df48-14
0.266
MAK-UNK-de8f6d00-8
0.265
MAK-UNK-129dcd6f-17
0.265
MAK-UNK-194150d3-13
0.264
MAK-UNK-b2c98f02-5
0.264
MAK-UNK-194150d3-8
0.264
AAR-POS-d2a4d1df-1
0.263
AAR-UNI-c25c2f1e-90
0.263
MAR-TRE-4f781e27-48
0.263
JAN-GHE-76def03c-2
0.262
MAK-UNK-b2c98f02-6
0.260
MAR-TRE-b77b7921-25
0.259
MAR-TRE-f6f5f473-80
0.258
MAR-TRE-d3c2bf0e-11
0.256
MAR-TRE-7f7bb9f0-37
0.255
DAR-DIA-03336633-11
0.255
MAR-TRE-04c86cea-27
0.254
MAK-UNK-129dcd6f-6
0.253
DAR-DIA-03336633-8
0.252
MAK-UNK-b2c98f02-1
0.252
MAK-UNK-b2c98f02-9
0.252
MAR-TRE-f6f5f473-7
0.252
AAR-POS-d2a4d1df-10
0.250
NEL-UNI-1464a899-4
0.250
MAR-TRE-74c6519b-24
0.250
MAR-TRE-6c5ef77a-62
0.250
MAR-TRE-8190bb11-21
0.250
MAK-UNK-194150d3-2
0.250
ALP-POS-c3a96089-3
0.248
MAT-POS-b5746674-58
0.248
AAR-UNI-c25c2f1e-23
0.248
MAK-UNK-27459e11-2
0.247
MAK-UNK-27459e11-4
0.247
DAN-MCD-34fd4f29-1
0.245
DAN-MCD-1a622181-1
0.245
DAN-MCD-9950a804-1
0.245
JOH-UNI-522b0723-8
0.245
PAU-UNI-6d15a9f5-1
0.245
MAR-TRE-9c797165-79
0.245
CHA-MCP-85291e1d-1
0.245
AAR-UNI-c25c2f1e-100
0.245
MAR-TRE-3e4e6814-74
0.243
MAR-TRE-67513f76-84
0.243
MAR-TRE-f6f5f473-90
0.243
MAK-UNK-30aad1f1-17
0.242
MAK-UNK-194150d3-17
0.242
MAK-UNK-c44f4be0-5
0.241
MAR-TRE-b77b7921-9
0.241
NIC-BIO-3276ca7f-4
0.240
MAK-UNK-f2409524-35
0.240
DOU-UNK-b5326f8f-2
0.240
MAR-TRE-799db12b-20
0.240
MAK-UNK-c44f4be0-7
0.239
MAK-UNK-8145c7a0-6
0.239
DAR-DIA-03336633-10
0.239
MAK-UNK-27459e11-3
0.238
MAR-TRE-a3327163-66
0.238
MAR-TRE-9d18ae8c-52
0.238
MAK-UNK-129dcd6f-7
0.238
PAU-WEI-b9b69149-7
0.237
MAR-TRE-4b834d9a-64
0.237
MAK-UNK-194150d3-7
0.237