Molecule Details
| Molecular Properties | |
| SMILES: | Cc1ccncc1NC(=O)CN1CCCCC1=O |
| MW: | 247.13 |
| Fraction sp3: | 0.46 |
| HBA: | 3 |
| HBD: | 1 |
| Rotatable Bonds: | 3 |
| TPSA: | 62.3 |
| cLogP: | 1.34 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Source | |
| Mcule: | MCULE-2768689891 |
BEN-DND-93268d01-8
BEN-DND-22e6b372-4
0.860
BEN-DND-22e6b372-2
0.642
BEN-DND-22e6b372-1
0.623
BEN-DND-93268d01-11
0.594
BEN-DND-93268d01-12
0.573
BEN-DND-6de5dfa0-13
0.573
NAU-LAT-3f5f3993-5
0.551
BEN-DND-09b88bf4-3
0.551
BEN-DND-6de5dfa0-3
0.551
BEN-DND-6de5dfa0-5
0.551
BEN-DND-93268d01-9
0.545
BEN-DND-09b88bf4-5
0.545
BEN-DND-93268d01-10
0.537
EDJ-MED-3c65e9ce-1
0.529
BEN-DND-93268d01-8
0.529
EDJ-MED-3c65e9ce-4
0.522
BEN-DND-6de5dfa0-4
0.521
BEN-DND-09b88bf4-4
0.521
BEN-DND-6de5dfa0-1
0.500
BEN-DND-09b88bf4-2
0.500
TRY-UNI-714a760b-10
0.500
ALE-HEI-f28a35b5-6
0.500
EDG-MED-0da5ad92-4
0.500
NIR-THE-b7e8e081-1
0.500
BEN-DND-03406596-7
0.500
BEN-DND-6de5dfa0-6
0.500
BEN-DND-09b88bf4-6
0.493
BEN-DND-6de5dfa0-7
0.493
BEN-DND-6de5dfa0-16
0.493
NIR-THE-b7e8e081-2
0.493
ASH-SAT-43770c7d-9
0.492
MAK-UNK-6ca90168-26
0.492
BEN-DND-6de5dfa0-14
0.486
BEN-DND-09b88bf4-8
0.480
BEN-DND-6de5dfa0-15
0.480
ALE-HEI-f28a35b5-12
0.470
EDG-MED-0da5ad92-9
0.466
RED-SAT-26a928c9-1
0.463
ANU-UNK-2781581f-1
0.463
BEN-DND-6de5dfa0-9
0.462
MAT-POS-590ac91e-23
0.457
JAN-GHE-83b26c96-11
0.456
BEN-DND-09b88bf4-1
0.456
BEN-DND-6de5dfa0-8
0.456
BEN-DND-6de5dfa0-2
0.456
MAT-POS-590ac91e-24
0.451
MAT-POS-590ac91e-6
0.449
MAT-POS-590ac91e-11
0.448
MAT-POS-590ac91e-15
0.444
BAR-COM-0f94fc3d-41
0.443
MAT-POS-590ac91e-7
0.443
MAT-POS-590ac91e-9
0.443
AAR-POS-d2a4d1df-3
0.441
MAK-UNK-6435e6c2-8
0.441
BEN-DND-09b88bf4-7
0.440
ALP-POS-95b75b4d-2
0.438
GAB-REV-70cc3ca5-20
0.438
TRY-UNI-714a760b-6
0.438
BAR-COM-0f94fc3d-18
0.438
DAR-DIA-0cde14eb-18
0.437
MIH-UNI-6b9ca91a-1
0.437
GAB-REV-70cc3ca5-21
0.437
ALE-HEI-f28a35b5-3
0.437
TRY-UNI-714a760b-5
0.435
ALP-POS-90c18d1d-1
0.434
ERI-UCB-5b47150d-4
0.433
MAK-UNK-372b0df5-3
0.432
JAN-GHE-83b26c96-12
0.432
MAT-POS-590ac91e-10
0.431
PET-SGC-6e7c5dc0-1
0.429
BAR-COM-0f94fc3d-48
0.425
MAT-POS-590ac91e-17
0.425
GAB-REV-70cc3ca5-3
0.423
MAT-POS-590ac91e-25
0.421
BEN-DND-93268d01-13
0.419
BEN-DND-93268d01-5
0.419
JAN-GHE-83b26c96-13
0.419
EDJ-MED-e58735b6-2
0.419
DAR-DIA-0cde14eb-61
0.418
PET-SGC-05cff2e1-1
0.418
JAN-GHE-83b26c96-14
0.416
ALP-POS-95b75b4d-3
0.416
DAR-DIA-0cde14eb-76
0.416
SCO-VAN-260d9628-1
0.414
ALE-HEI-f28a35b5-17
0.414
BEN-DND-93268d01-4
0.413
ALP-POS-95b75b4d-1
0.413
DAR-DIA-0cde14eb-62
0.412
DAR-DIA-0cde14eb-63
0.412
DAR-DIA-0cde14eb-2
0.412
ALE-HEI-f28a35b5-10
0.411
EDJ-MED-c9f55a56-1
0.411
MAK-UNK-372b0df5-2
0.407
MAK-UNK-6ca90168-27
0.406
ALE-HEI-f28a35b5-13
0.406
BEN-DND-6de5dfa0-10
0.405
TRY-UNI-2eddb1ff-2
0.405
JOH-UNI-abfda500-6
0.405
EDG-MED-0da5ad92-8
0.405
ANN-UNI-98d2bf15-1
0.405