Molecular Properties | |
SMILES: | CC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1 |
MW: | 352.15 |
Fraction sp3: | 0.26 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 99.18 |
cLogP: | 2.64 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-85681e92-69
0.803
MAR-TRE-85681e92-68
0.743
MAR-TRE-85681e92-33
0.500
ALP-POS-a3de0cb1-15
0.422
MAR-UCB-195bc32d-22
0.421
MAR-TRE-4f781e27-69
0.420
MAR-TRE-4f781e27-6
0.416
MAR-UCB-195bc32d-9
0.412
SAN-PRS-3c4a6997-2
0.408
CUN-WAB-25b584ee-2
0.397
ALP-POS-8ed8d9ec-2
0.385
ALP-POS-8ed8d9ec-6
0.384
JOH-MSK-a63bdd1d-10
0.365
MAR-TRE-36bf7dba-26
0.364
MAR-TRE-f5c2d31c-47
0.360
NIM-UNI-310206f0-49
0.358
MAR-TRE-8190bb11-25
0.356
MAR-UCB-195bc32d-18
0.355
MAR-TRE-9d18ae8c-91
0.355
NIM-UNI-310206f0-31
0.346
MAR-TRE-4f781e27-96
0.345
AAR-UNI-c25c2f1e-29
0.344
ANT-OPE-ab37bd51-2
0.341
MAR-TRE-36bf7dba-27
0.340
MAR-TRE-b77b7921-67
0.340
MAR-TRE-4f39ef4a-5
0.337
MAR-TRE-36bf7dba-21
0.337
CUN-WAB-25b584ee-1
0.333
MAR-TRE-66ac689e-52
0.333
MAR-TRE-74c6519b-79
0.333
FEL-WAB-fb168420-3
0.330
MAR-TRE-92684b97-10
0.327
SUN-WAB-e274cdaf-1
0.327
NIC-BIO-3276ca7f-7
0.326
AAR-UNI-c25c2f1e-34
0.324
NIC-BIO-3276ca7f-2
0.323
AAR-UNI-c25c2f1e-26
0.317
MAT-POS-162a9720-8
0.310
RED-RED-10c9212c-42
0.309
MAR-TRE-f6f5f473-6
0.309
MAR-TRE-92684b97-53
0.308
MAR-TRE-fd17a9b8-35
0.305
LON-WEI-4d77710c-20
0.305
LON-WEI-5e7d1b3e-20
0.305
MAR-TRE-85681e92-10
0.304
FEL-WAB-fb168420-2
0.303
YIA-UNI-71f25a82-2
0.303
GAB-REV-df64cf17-18
0.302
YIA-UNI-71f25a82-1
0.302
MAR-TRE-a9136c7b-22
0.300
MAR-TRE-4f39ef4a-9
0.299
MAR-TRE-c317dd82-56
0.299
MAR-TRE-4f781e27-94
0.299
MAR-TRE-fd17a9b8-18
0.298
MAT-POS-ea426761-94
0.298
RED-RED-10c9212c-33
0.297
AAR-UNI-c25c2f1e-73
0.296
MAR-TRE-85681e92-12
0.295
BRU-UNI-248b30bc-12
0.294
MAR-TRE-be9ff7d2-9
0.289
MAR-TRE-be9ff7d2-10
0.289
MAR-TRE-be9ff7d2-73
0.289
MAR-TRE-92684b97-97
0.289
AAR-UNI-c25c2f1e-72
0.288
MAR-TRE-92684b97-67
0.287
MAR-TRE-85681e92-41
0.284
WIL-UNI-1faa9b10-29
0.283
MAR-TRE-4f781e27-23
0.281
MAR-TRE-85681e92-38
0.281
MAR-TRE-fd17a9b8-10
0.277
SAL-INS-68b48d12-9
0.277
MAR-TRE-85681e92-20
0.276
MAR-TRE-92684b97-5
0.274
BUT-SEX-9e782cc8-1
0.273
LON-WEI-4d77710c-3
0.273
LON-WEI-5e7d1b3e-3
0.273
MAR-TRE-8190bb11-11
0.273
MAR-TRE-85681e92-45
0.271
NJA-MAN-b9fb953f-5
0.270
SAL-INS-68b48d12-10
0.270
MAR-TRE-85681e92-60
0.268
RED-RED-10c9212c-54
0.267
MAR-TRE-4f781e27-26
0.267
MAR-TRE-fd17a9b8-25
0.267
MAR-TRE-66ac689e-15
0.267
MAR-TRE-c317dd82-38
0.265
ANT-OPE-ab37bd51-1
0.264
SAL-INS-68b48d12-6
0.263
SAL-INS-68b48d12-5
0.263
MAR-TRE-4f781e27-5
0.262
MAR-TRE-9d18ae8c-74
0.261
SAL-INS-68b48d12-7
0.259
MAR-TRE-9d18ae8c-8
0.258
MAR-TRE-4f781e27-36
0.258
MAR-TRE-4f781e27-83
0.258
MAR-TRE-be9ff7d2-7
0.257
MAR-TRE-85681e92-65
0.256
MAR-TRE-85681e92-64
0.255
GAB-REV-70cc3ca5-17
0.255
MAR-TRE-66ac689e-91
0.255