Molecular Properties | |
SMILES: | CN(c1cncnc1)C(Cc1c[nH]c2ccccc12)C(=O)O |
MW: | 296.13 |
Fraction sp3: | 0.19 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 82.11 |
cLogP: | 2.09 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-85681e92-68
0.532
MAR-TRE-85681e92-53
0.500
MAR-TRE-85681e92-69
0.476
MAR-TRE-4f781e27-69
0.476
MAR-TRE-4f781e27-6
0.470
MAR-TRE-f5c2d31c-47
0.449
MAR-UCB-195bc32d-18
0.435
MAR-TRE-74c6519b-79
0.425
MAR-TRE-85681e92-65
0.424
MAR-TRE-4f39ef4a-5
0.417
SAN-PRS-3c4a6997-2
0.411
JOH-MSK-a63bdd1d-10
0.406
NIC-BIO-3276ca7f-7
0.405
NIC-BIO-3276ca7f-2
0.400
CUN-WAB-25b584ee-1
0.395
MAR-UCB-195bc32d-9
0.380
MAR-TRE-4f39ef4a-9
0.371
MAR-UCB-195bc32d-22
0.368
YIA-UNI-71f25a82-2
0.366
CUN-WAB-25b584ee-2
0.364
ANT-OPE-ab37bd51-2
0.357
SUN-WAB-e274cdaf-1
0.354
YIA-UNI-71f25a82-1
0.354
MAR-TRE-85681e92-38
0.352
ALP-POS-a3de0cb1-15
0.348
MAR-TRE-85681e92-20
0.344
SAL-INS-68b48d12-10
0.343
MAR-TRE-8190bb11-25
0.341
MAR-TRE-85681e92-45
0.341
MAR-TRE-85681e92-60
0.337
WIL-UNI-1faa9b10-29
0.337
SAL-INS-68b48d12-9
0.337
SAL-INS-68b48d12-6
0.330
NJA-MAN-b9fb953f-5
0.330
AAR-UNI-c25c2f1e-26
0.330
SAL-INS-68b48d12-7
0.327
MAT-POS-162a9720-8
0.325
MAR-TRE-36bf7dba-26
0.323
MAR-TRE-85681e92-64
0.322
SAL-INS-68b48d12-8
0.321
MAR-TRE-66ac689e-52
0.319
MAR-TRE-fd17a9b8-35
0.319
SAL-INS-68b48d12-5
0.318
MAR-TRE-85681e92-10
0.318
MAR-TRE-be9ff7d2-10
0.315
MAR-TRE-4f781e27-96
0.314
MAR-TRE-36bf7dba-27
0.314
MAR-TRE-b77b7921-67
0.314
MAR-TRE-9d18ae8c-91
0.312
MAR-TRE-36bf7dba-21
0.311
AAR-UNI-c25c2f1e-73
0.309
RED-RED-10c9212c-42
0.309
MAR-TRE-85681e92-12
0.308
LON-WEI-5e7d1b3e-20
0.304
ALP-POS-8ed8d9ec-6
0.304
LON-WEI-4d77710c-20
0.304
ALP-POS-8ed8d9ec-2
0.303
FEL-WAB-fb168420-3
0.303
GAB-REV-df64cf17-18
0.301
AAR-UNI-c25c2f1e-29
0.301
MAR-TRE-92684b97-10
0.301
MAR-TRE-85681e92-41
0.299
MAR-TRE-fd17a9b8-18
0.297
MAT-POS-ea426761-94
0.297
MAR-TRE-f6f5f473-6
0.296
RED-RED-10c9212c-33
0.296
MAR-TRE-4f781e27-26
0.292
MAR-TRE-85681e92-59
0.289
MAR-TRE-fd17a9b8-10
0.289
MAR-TRE-c317dd82-38
0.289
FEL-WAB-fb168420-2
0.289
MAR-TRE-92684b97-97
0.287
AAR-UNI-c25c2f1e-72
0.287
NIM-UNI-310206f0-49
0.284
AAR-UNI-c25c2f1e-34
0.284
MAR-TRE-4f781e27-94
0.284
MAR-UCB-195bc32d-4
0.284
GAB-REV-70cc3ca5-17
0.280
MAR-TRE-799db12b-12
0.278
RED-RED-10c9212c-54
0.278
MAR-TRE-92684b97-53
0.278
MAR-TRE-fd17a9b8-25
0.277
ANT-OPE-ab37bd51-1
0.276
MAR-TRE-be9ff7d2-9
0.274
MAR-TRE-a9136c7b-22
0.273
MAR-TRE-92684b97-5
0.272
MAR-TRE-c317dd82-56
0.271
MAR-TRE-74c6519b-68
0.269
BRU-UNI-248b30bc-12
0.269
MAR-UCB-195bc32d-13
0.265
NIM-UNI-310206f0-31
0.261
MAR-TRE-be9ff7d2-73
0.260
MAR-TRE-85681e92-66
0.260
BRU-UNI-248b30bc-8
0.260
MAR-TRE-92684b97-67
0.258
MAR-TRE-4f781e27-36
0.256
BUT-SEX-9e782cc8-1
0.253
MAK-UNK-748f8b7a-12
0.253
NAU-LAT-356bd3c2-3
0.253
MAR-TRE-85681e92-49
0.250