Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21 |
MW: | 332.1 |
Fraction sp3: | 0.44 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 69.04 |
cLogP: | 3.16 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JAG-UCB-119787ef-1
0.913
JAG-UCB-a3ef7265-20
0.913
MAT-POS-968e8d9c-1
0.913
EDG-MED-fe7487f8-8
0.836
ROB-UNI-569bc02e-1
0.818
ADA-UCB-b1b30a00-7
0.818
ERI-UCB-a38d41be-1
0.803
JOH-UNI-d0d90dc1-3
0.763
JAG-UCB-c61058a9-21
0.760
RAL-THA-b74298ba-1
0.688
JAG-UCB-c61058a9-32
0.687
RAL-THA-b74298ba-3
0.671
BRU-THA-a358fbdd-3
0.671
EDG-MED-fe7487f8-9
0.671
JAG-UCB-c61058a9-17
0.671
JAG-UCB-c61058a9-34
0.658
JAG-UCB-c61058a9-18
0.654
NAU-LAT-8502cac5-2
0.654
MIC-UNK-deda7a44-5
0.654
RAL-THA-b74298ba-4
0.651
RAL-THA-6ca1b233-3
0.650
EDG-MED-a20b5824-1
0.650
RAL-THA-b74298ba-2
0.646
RAL-THA-6ca1b233-1
0.634
RAL-THA-6ca1b233-2
0.634
EDG-MED-fe7487f8-3
0.634
NAU-LAT-8502cac5-11
0.630
ANT-OPE-3d7cb11b-3
0.627
EDG-MED-4b32601a-2
0.627
EDG-MED-fe7487f8-1
0.627
RAL-THA-6ca1b233-4
0.627
JAG-UCB-c61058a9-35
0.624
MAT-UCB-70f7c0f7-6
0.616
RAL-THA-04c5403f-2
0.616
ANT-OPE-3d7cb11b-4
0.610
JAG-UCB-c61058a9-37
0.607
JAG-UCB-c61058a9-44
0.595
RAL-THA-3d7a794f-1
0.583
PET-UNK-3e029fdc-1
0.583
MIC-UNK-deda7a44-6
0.581
EDJ-MED-2c295496-1
0.580
EDJ-MED-0e996074-1
0.580
ROB-UNI-569bc02e-7
0.573
NAU-LAT-8502cac5-16
0.571
JAG-UCB-c61058a9-2
0.570
MIC-UNK-deda7a44-7
0.568
JAG-UCB-c61058a9-22
0.565
NAU-LAT-8502cac5-15
0.553
RAL-THA-f8a0f917-3
0.552
MIK-NEW-7f99bfc4-1
0.552
RAL-THA-3d7a794f-4
0.548
NAU-LAT-8502cac5-10
0.548
JAG-UCB-52b62a6f-11
0.543
JAN-GHE-299e5c7e-3
0.542
ANT-OPE-66a89c65-2
0.541
RAL-THA-5ed3c24e-1
0.541
JAN-GHE-f4ca5a00-22
0.540
BAR-COM-ace1b61b-1
0.539
JAG-UCB-52b62a6f-2
0.538
PET-UNK-158bee2a-7
0.536
JAG-UCB-c61058a9-41
0.535
NAU-LAT-b7d8c353-7
0.535
RAL-THA-3d7a794f-2
0.534
JAG-UCB-c61058a9-9
0.529
BRU-THA-a358fbdd-7
0.524
MAT-POS-a3f7f96a-2
0.523
JOH-UNI-16fcdf60-1
0.523
RAL-THA-f8a0f917-2
0.523
ROB-UNI-569bc02e-6
0.522
EDJ-MED-51d3200d-3
0.522
MAT-POS-b3e365b9-4
0.517
JAN-GHE-f4ca5a00-13
0.517
BRU-CON-c4e3408a-1
0.517
VLA-UCB-53bdeed6-2
0.517
MAT-POS-b3e365b9-3
0.517
DAR-DIA-6a508060-6
0.517
EDJ-MED-51d3200d-4
0.517
EDG-MED-fe7487f8-2
0.517
JAG-UCB-c61058a9-11
0.517
EDG-MED-4b32601a-1
0.517
MAT-POS-500f4700-1
0.517
RAL-THA-3d7a794f-3
0.517
EDG-MED-fe7487f8-11
0.517
JAN-GHE-299e5c7e-4
0.516
BEN-DND-b89db3f2-2
0.512
NAU-LAT-b7d8c353-4
0.512
MAT-POS-8293a91a-1
0.511
TAT-ENA-0e28ea53-1
0.511
MAT-POS-b5c94171-1
0.511
MAT-POS-a2421bb6-4
0.511
ALP-POS-8b8a49e1-3
0.506
EDG-MED-fe7487f8-4
0.506
JAG-UCB-c61058a9-6
0.506
MAT-POS-1f3c8e6f-1
0.506
MAT-POS-e478a234-1
0.505
JAG-UCB-52b62a6f-1
0.505
JAG-UCB-52b62a6f-3
0.505
EDJ-MED-97c1bf5c-4
0.505
RAL-THA-9041a04d-5
0.500
ERI-UCB-9c7ec71b-3
0.500