Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21 |
MW: | 314.14 |
Fraction sp3: | 0.44 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 89.27 |
cLogP: | 1.61 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-2
RAL-THA-6ca1b233-2
0.808
JAG-UCB-c61058a9-17
0.733
BRU-THA-a358fbdd-3
0.733
JAG-UCB-c61058a9-34
0.720
EDG-MED-fe7487f8-3
0.714
MAT-POS-968e8d9c-1
0.711
EDG-MED-a20b5824-1
0.711
JAG-UCB-119787ef-1
0.711
JAG-UCB-a3ef7265-20
0.711
RAL-THA-6ca1b233-1
0.692
ANT-OPE-3d7cb11b-3
0.684
EDG-MED-4b32601a-2
0.684
EDG-MED-fe7487f8-1
0.684
RAL-THA-6ca1b233-4
0.684
JAG-UCB-c61058a9-35
0.659
ERI-UCB-9c7ec71b-4
0.650
JAG-UCB-c61058a9-37
0.640
EDJ-MED-0e996074-1
0.636
EDJ-MED-2c295496-1
0.636
EDG-MED-fe7487f8-8
0.610
ADA-UCB-b1b30a00-7
0.605
ROB-UNI-569bc02e-1
0.605
ERI-UCB-a38d41be-1
0.588
JOH-UNI-d0d90dc1-3
0.571
ANT-OPE-3d7cb11b-4
0.566
JAG-UCB-c61058a9-21
0.548
BRU-THA-a358fbdd-7
0.537
ANT-OPE-66a89c65-2
0.536
JAG-UCB-c61058a9-19
0.530
ANT-OPE-06da2058-1
0.518
RAL-THA-f8a0f917-2
0.517
NAU-LAT-8502cac5-2
0.512
MIC-UNK-deda7a44-5
0.512
JAG-UCB-c61058a9-18
0.512
RAL-THA-f8a0f917-1
0.512
RAL-THA-b74298ba-1
0.506
JOH-UNI-04a01eac-1
0.506
JAG-UCB-c61058a9-32
0.500
MAT-POS-e478a234-1
0.500
JAG-UCB-c61058a9-16
0.494
RAL-THA-b74298ba-4
0.484
BAR-COM-ace1b61b-1
0.484
RAL-THA-b74298ba-2
0.478
RAL-THA-b74298ba-3
0.477
EDG-MED-fe7487f8-9
0.477
JAG-UCB-c61058a9-40
0.474
BAR-COM-df4db19c-1
0.474
ALP-POS-beec22ab-1
0.474
ADA-UCB-b1b30a00-10
0.474
BAR-COM-ace1b61b-4
0.468
EDG-MED-fe7487f8-4
0.466
BAR-COM-ace1b61b-2
0.463
NAU-LAT-8502cac5-11
0.461
JAG-UCB-c61058a9-39
0.459
BAR-COM-ace1b61b-3
0.458
JAN-GHE-299e5c7e-3
0.448
RAL-THA-f8a0f917-3
0.446
MIK-NEW-7f99bfc4-1
0.446
RAL-THA-04c5403f-2
0.442
MAT-UCB-70f7c0f7-6
0.442
ANT-OPE-7b52af4b-1
0.442
EDG-MED-fe7487f8-5
0.441
JAG-UCB-c61058a9-44
0.435
ERI-UCB-9c7ec71b-1
0.433
JAN-GHE-f4ca5a00-4
0.433
RAL-THA-5ed3c24e-1
0.433
JOH-UNI-9ad7e798-1
0.433
NAU-LAT-8502cac5-8
0.432
EDG-MED-fe7487f8-11
0.430
ANT-OPE-66a89c65-1
0.427
RAL-THA-3d7a794f-1
0.424
JAG-UCB-c61058a9-20
0.424
PET-UNK-3e029fdc-1
0.424
JAN-GHE-299e5c7e-4
0.418
BRU-THA-a358fbdd-5
0.418
NAU-LAT-8502cac5-5
0.418
JAG-UCB-c61058a9-12
0.415
EDG-MED-fe7487f8-2
0.415
JOH-UNI-d0d90dc1-1
0.415
EDG-MED-4b32601a-1
0.415
ALP-POS-82da25a3-2
0.414
JAG-UCB-c61058a9-41
0.413
NAU-LAT-8502cac5-4
0.412
ANT-OPE-3d7cb11b-1
0.409
JAG-UCB-c61058a9-22
0.409
ROB-UNI-569bc02e-7
0.408
EDG-MED-fe7487f8-10
0.402
MIC-UNK-deda7a44-7
0.402
EDG-MED-fe7487f8-7
0.402
JAG-UCB-c61058a9-2
0.400
JAG-UCB-c61058a9-38
0.400
ALP-POS-82da25a3-1
0.400
NAU-LAT-8502cac5-3
0.398
NAU-LAT-8502cac5-15
0.398
NAU-LAT-8502cac5-16
0.398
RAL-THA-5ed3c24e-3
0.398
MIC-UNK-deda7a44-6
0.396
JAG-UCB-52b62a6f-2
0.394
RAL-THA-3d7a794f-4
0.391
JAN-GHE-299e5c7e-5
0.390