Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1 |
MW: | 370.15 |
Fraction sp3: | 0.42 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 89.25 |
cLogP: | 2.85 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-SGC-a8a902d9-1
0.674
ALP-POS-90c18d1d-1
0.667
MIH-UNI-6b9ca91a-2
0.463
TRY-UNI-9f475305-1
0.451
MAT-POS-590ac91e-7
0.435
SAM-UNK-2684b532-10
0.429
ASH-UNK-40b46b30-8
0.420
BEN-DND-22e6b372-2
0.409
DOU-UNK-b5326f8f-18
0.408
MAT-POS-590ac91e-11
0.405
ASH-SAT-43770c7d-9
0.402
GAB-REV-70cc3ca5-19
0.402
SAM-UNK-2684b532-9
0.400
EDJ-MED-3c65e9ce-4
0.400
SAM-UNK-2684b532-8
0.394
TRY-UNI-2eddb1ff-1
0.383
MAK-UNK-6ca90168-26
0.383
EDG-MED-0da5ad92-4
0.382
BEN-DND-93268d01-9
0.382
BEN-DND-93268d01-11
0.382
BEN-DND-09b88bf4-5
0.382
TRY-UNI-714a760b-10
0.382
ALE-HEI-f28a35b5-6
0.382
BEN-DND-22e6b372-4
0.380
BEN-DND-6de5dfa0-14
0.379
BEN-DND-93268d01-10
0.378
BEN-DND-6de5dfa0-5
0.376
BEN-DND-6de5dfa0-15
0.375
EDJ-MED-3c65e9ce-1
0.374
BEN-DND-93268d01-8
0.374
MAT-POS-590ac91e-15
0.374
BEN-DND-03406596-7
0.372
BEN-DND-09b88bf4-2
0.372
BEN-DND-6de5dfa0-1
0.372
BEN-DND-6de5dfa0-4
0.372
BEN-DND-09b88bf4-4
0.372
BEN-DND-22e6b372-3
0.372
BEN-DND-22e6b372-1
0.371
BEN-DND-6de5dfa0-7
0.368
NIR-THE-b7e8e081-2
0.368
BEN-DND-6de5dfa0-16
0.368
BEN-DND-09b88bf4-6
0.368
MAT-POS-590ac91e-14
0.366
TRY-UNI-714a760b-20
0.365
MAT-POS-590ac91e-10
0.363
EDG-MED-0da5ad92-9
0.362
NAU-LAT-3f5f3993-5
0.362
BEN-DND-09b88bf4-3
0.362
BEN-DND-6de5dfa0-3
0.362
BEN-DND-09b88bf4-8
0.361
PET-SGC-175e168c-1
0.360
TRY-UNI-1fd04853-1
0.360
BAR-COM-0f94fc3d-18
0.360
BEN-DND-6de5dfa0-8
0.360
PET-SGC-6e7c5dc0-1
0.360
MAT-POS-590ac91e-6
0.360
PET-SGC-a3e47117-1
0.359
NIR-THE-b7e8e081-1
0.358
DAR-DIA-0cde14eb-74
0.356
ALE-HEI-f28a35b5-12
0.356
MAT-POS-590ac91e-9
0.356
MAK-UNK-f203cb68-3
0.353
MIH-UNI-6b9ca91a-1
0.352
MAT-POS-590ac91e-23
0.352
PET-SGC-276eba5a-1
0.351
BAR-COM-0f94fc3d-41
0.350
BEN-DND-6de5dfa0-9
0.350
TRY-UNI-2eddb1ff-6
0.349
RAL-THA-901e9a10-3
0.349
BEN-DND-93268d01-3
0.348
MAT-POS-590ac91e-26
0.348
MAT-POS-590ac91e-24
0.348
BEN-DND-6de5dfa0-6
0.347
PET-SGC-d5b502b1-1
0.347
WIL-WAB-6ef46ddb-1
0.347
WIL-MOD-03b86a88-3
0.347
CHR-SOS-e960e883-5
0.346
TRY-UNI-9f475305-9
0.345
EDG-MED-0da5ad92-8
0.344
TRY-UNI-2eddb1ff-2
0.344
MAT-POS-590ac91e-25
0.344
ALP-POS-95b75b4d-4
0.343
DAR-DIA-0cde14eb-61
0.343
MAK-UNK-902cc841-17
0.343
NAU-LAT-3f5f3993-1
0.343
THO-SYG-cc9e9a11-3
0.343
DAR-DIA-0cde14eb-29
0.342
MAT-POS-590ac91e-5
0.341
JAN-GHE-83b26c96-13
0.340
NAU-LAT-3f5f3993-2
0.340
BEN-DND-93268d01-13
0.340
TRY-UNI-1fd04853-2
0.340
DAR-DIA-0cde14eb-14
0.340
MAK-UNK-7264f48c-3
0.340
ALE-HEI-f28a35b5-3
0.337
ALP-POS-95b75b4d-1
0.337
DAR-DIA-0cde14eb-75
0.337
BEN-DND-93268d01-12
0.337
BEN-DND-6de5dfa0-13
0.337
SAD-SAT-7d5528d9-1
0.337