Molecular Properties | |
SMILES: | N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2 |
MW: | 309.12 |
Fraction sp3: | 0.38 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 92.83 |
cLogP: | 1.99 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDG-MED-4b32601a-2
1.000
EDG-MED-fe7487f8-1
1.000
RAL-THA-6ca1b233-1
0.800
JAG-UCB-c61058a9-34
0.737
JAG-UCB-119787ef-1
0.684
RAL-THA-6ca1b233-3
0.684
JAG-UCB-a3ef7265-20
0.684
MAT-POS-968e8d9c-1
0.684
EDG-MED-a20b5824-1
0.684
JAG-UCB-c61058a9-17
0.684
BRU-THA-a358fbdd-3
0.684
RAL-THA-6ca1b233-2
0.667
EDG-MED-fe7487f8-3
0.667
RAL-THA-6ca1b233-4
0.659
JAG-UCB-c61058a9-35
0.635
ERI-UCB-9c7ec71b-4
0.627
EDJ-MED-2c295496-1
0.613
EDJ-MED-0e996074-1
0.613
ADA-UCB-b1b30a00-7
0.602
ROB-UNI-569bc02e-1
0.602
JAG-UCB-c61058a9-37
0.600
EDG-MED-fe7487f8-8
0.588
ERI-UCB-a38d41be-1
0.568
ANT-OPE-3d7cb11b-4
0.547
JOH-UNI-d0d90dc1-3
0.534
JAG-UCB-c61058a9-21
0.529
BRU-THA-a358fbdd-7
0.518
ANT-OPE-66a89c65-2
0.517
RAL-THA-f8a0f917-2
0.517
RAL-THA-05e671eb-7
0.516
DAR-DIA-6a508060-3
0.516
ANT-OPE-06da2058-1
0.500
RAL-THA-f8a0f917-1
0.494
NAU-LAT-8502cac5-2
0.494
MIC-UNK-deda7a44-5
0.494
JAG-UCB-c61058a9-18
0.494
JAG-UCB-c61058a9-19
0.494
JOH-UNI-04a01eac-1
0.489
BAR-COM-ace1b61b-4
0.484
JAG-UCB-c61058a9-32
0.484
BAR-COM-ace1b61b-1
0.484
MAT-POS-e478a234-1
0.484
JAG-UCB-c61058a9-40
0.475
BAR-COM-df4db19c-1
0.475
ALP-POS-beec22ab-1
0.475
ADA-UCB-b1b30a00-10
0.475
RAL-THA-b74298ba-1
0.472
BAR-COM-ace1b61b-2
0.464
JAG-UCB-c61058a9-16
0.462
RAL-THA-b74298ba-2
0.462
RAL-THA-b74298ba-3
0.462
EDG-MED-fe7487f8-9
0.462
BAR-COM-ace1b61b-3
0.459
RAL-THA-b74298ba-4
0.453
NAU-LAT-8502cac5-11
0.446
JAG-UCB-c61058a9-39
0.446
EDG-MED-fe7487f8-4
0.435
JAN-GHE-299e5c7e-3
0.433
MIK-NEW-7f99bfc4-1
0.432
RAL-THA-f8a0f917-3
0.432
ANT-OPE-66a89c65-1
0.429
RAL-THA-04c5403f-2
0.429
MAT-UCB-70f7c0f7-6
0.429
ANT-OPE-7b52af4b-1
0.427
BEN-DND-c852c98b-1
0.426
JAG-UCB-c61058a9-44
0.421
RAL-THA-5ed3c24e-1
0.419
NAU-LAT-8502cac5-8
0.418
MIC-UNK-deda7a44-6
0.412
EDG-MED-fe7487f8-5
0.412
PET-UNK-3e029fdc-1
0.411
RAL-THA-3d7a794f-1
0.411
ROB-UNI-569bc02e-7
0.410
BRU-THA-a358fbdd-5
0.404
NAU-LAT-8502cac5-5
0.404
ERI-UCB-9c7ec71b-1
0.404
JAN-GHE-f4ca5a00-4
0.404
JOH-UNI-9ad7e798-1
0.404
EDG-MED-4b32601a-1
0.402
EDG-MED-fe7487f8-2
0.402
EDG-MED-fe7487f8-11
0.402
PET-UNK-6314f867-1
0.398
NAU-LAT-8502cac5-4
0.398
JAG-UCB-c61058a9-20
0.396
JAG-UCB-c61058a9-22
0.396
ANT-OPE-3d7cb11b-1
0.396
JAN-GHE-299e5c7e-4
0.392
RAL-THA-5ed3c24e-2
0.392
MIC-UNK-deda7a44-7
0.390
EDG-MED-fe7487f8-10
0.389
JAG-UCB-c61058a9-38
0.388
JAG-UCB-c61058a9-2
0.388
JAG-UCB-c61058a9-12
0.388
JOH-UNI-d0d90dc1-1
0.388
RAL-THA-5ed3c24e-3
0.385
NAU-LAT-8502cac5-3
0.385
NAU-LAT-8502cac5-15
0.385
NAU-LAT-8502cac5-16
0.385
RAL-THA-3d7a794f-4
0.379
JAN-GHE-299e5c7e-5
0.379