Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21 |
MW: | 317.1 |
Fraction sp3: | 0.4 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 71.84 |
cLogP: | 2.8 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JAN-GHE-299e5c7e-3
0.582
RAL-THA-5ed3c24e-1
0.580
JAG-UCB-a3ef7265-20
0.554
JAG-UCB-119787ef-1
0.554
RAL-THA-5ed3c24e-3
0.554
MAT-POS-968e8d9c-1
0.554
EDG-MED-fe7487f8-5
0.547
MIC-UNK-deda7a44-5
0.537
JAG-UCB-c61058a9-18
0.537
NAU-LAT-8502cac5-2
0.537
EDG-MED-fe7487f8-11
0.517
ERI-UCB-9c7ec71b-4
0.506
RAL-THA-5ed3c24e-2
0.506
ADA-UCB-b1b30a00-7
0.505
ROB-UNI-569bc02e-1
0.505
EDJ-MED-92e193ae-2
0.500
BEN-DND-02317c5c-6
0.500
ALP-POS-477dc5b7-2
0.500
MIC-UNK-91acba05-5
0.500
RAL-THA-f8a0f917-3
0.500
EDJ-MED-92e193ae-1
0.500
PET-UNK-b1ef24dc-9
0.500
MIK-NEW-7f99bfc4-1
0.500
PET-UNK-b1ef24dc-10
0.495
PET-UNK-e274cad4-9
0.489
EDG-MED-fe7487f8-10
0.488
PET-UNK-e274cad4-4
0.484
PET-UNK-b1ef24dc-11
0.484
ANT-OPE-7b52af4b-1
0.482
BEN-DND-d1eb1f41-1
0.479
BEN-DND-d1eb1f41-5
0.479
PET-UNK-b1ef24dc-12
0.478
EDJ-MED-fb79a796-2
0.474
DAR-DIA-06c53477-6
0.473
DAR-DIA-06c53477-5
0.473
DAR-DIA-06c53477-4
0.473
PET-UNK-7f7e354d-2
0.473
EDG-MED-fe7487f8-8
0.472
RAL-THA-6ca1b233-3
0.466
BEN-DND-d1eb1f41-10
0.464
MAT-POS-86c60949-2
0.464
BEN-DND-d1eb1f41-3
0.460
EDJ-MED-fb79a796-1
0.458
BAR-COM-ace1b61b-4
0.457
MAT-POS-e478a234-1
0.457
ERI-UCB-a38d41be-1
0.457
BAR-COM-ace1b61b-1
0.457
JAG-UCB-c61058a9-34
0.455
ANT-OPE-06da2058-1
0.455
BRU-THA-a358fbdd-7
0.453
EDG-MED-fe7487f8-2
0.451
EDG-MED-4b32601a-1
0.451
EDJ-MED-fb79a796-3
0.450
JAG-UCB-c61058a9-17
0.449
BRU-THA-a358fbdd-3
0.449
JAG-UCB-c61058a9-40
0.449
BAR-COM-df4db19c-1
0.449
ALP-POS-beec22ab-1
0.449
ADA-UCB-b1b30a00-10
0.449
BEN-DND-d1eb1f41-2
0.444
EDG-MED-fe7487f8-3
0.440
RAL-THA-6ca1b233-2
0.440
BAR-COM-ace1b61b-2
0.438
NAU-LAT-8502cac5-8
0.437
EDJ-MED-2c295496-1
0.437
EDJ-MED-0e996074-1
0.437
NAU-LAT-e1818702-3
0.435
ANT-OPE-3d7cb11b-3
0.435
EDG-MED-4b32601a-2
0.435
EDG-MED-fe7487f8-1
0.435
RAL-THA-6ca1b233-4
0.435
JAG-UCB-c61058a9-39
0.434
EDG-MED-a20b5824-1
0.433
JAG-UCB-c61058a9-38
0.433
BAR-COM-ace1b61b-3
0.433
JAG-UCB-c61058a9-19
0.432
RAL-THA-6ca1b233-1
0.424
JOH-UNI-d0d90dc1-3
0.424
JAN-GHE-299e5c7e-4
0.423
JAN-GHE-299e5c7e-5
0.423
NAU-LAT-e1818702-1
0.422
JAN-GHE-f4ca5a00-12
0.422
NAU-LAT-e1818702-4
0.419
NAU-LAT-8502cac5-3
0.418
JAG-UCB-c61058a9-21
0.418
JAG-UCB-c61058a9-35
0.406
BRU-CON-67e07230-1
0.402
NAU-LAT-e1818702-2
0.402
RAL-THA-f8a0f917-1
0.402
JAG-UCB-c61058a9-32
0.398
JOH-UNI-04a01eac-1
0.398
DAR-DIA-5a24bef0-2
0.394
RAL-THA-f8a0f917-2
0.394
NAU-LAT-8502cac5-5
0.391
BRU-THA-a358fbdd-5
0.391
ERI-UCB-9c7ec71b-1
0.391
JAN-GHE-f4ca5a00-4
0.391
JOH-UNI-9ad7e798-1
0.391
JAN-GHE-f4ca5a00-6
0.391
ANT-OPE-3d7cb11b-4
0.387