Molecular Properties | |
SMILES: | NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21 |
MW: | 299.14 |
Fraction sp3: | 0.4 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 95.06 |
cLogP: | 1.19 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BRU-THA-a358fbdd-2
0.633
BRU-THA-a358fbdd-6
0.625
EDG-MED-fe7487f8-6
0.478
MIK-NEW-9ae4bfeb-1
0.478
BRU-THA-a358fbdd-4
0.478
JOH-UNI-766085ab-1
0.478
EDG-MED-fe7487f8-7
0.462
MIC-UNK-4ce148f7-2
0.459
PAU-WIS-d4065696-3
0.449
MIC-UNK-deda7a44-2
0.437
MIC-UNK-4ce148f7-4
0.433
EDJ-MED-2c295496-1
0.432
EDJ-MED-0e996074-1
0.432
MIC-UNK-4ce148f7-3
0.430
ANT-OPE-06da2058-1
0.418
MIC-UNK-4ce148f7-1
0.417
MIC-UNK-deda7a44-4
0.413
NAU-LAT-8502cac5-4
0.412
MIC-UNK-deda7a44-3
0.410
MIC-UNK-deda7a44-8
0.409
NAU-LAT-e1818702-5
0.407
MIC-UNK-deda7a44-1
0.406
ADA-UCB-b1b30a00-5
0.406
NAU-LAT-8502cac5-5
0.402
BRU-THA-a358fbdd-5
0.402
JAG-UCB-c61058a9-15
0.400
NAU-LAT-e1818702-6
0.400
MIC-UNK-deda7a44-9
0.398
JAN-GHE-299e5c7e-1
0.392
JAN-GHE-299e5c7e-2
0.386
ANT-OPE-3d7cb11b-4
0.383
RAL-THA-6ca1b233-4
0.371
RAL-THA-6ca1b233-3
0.368
RAL-THA-f8a0f917-1
0.368
JAG-UCB-119787ef-1
0.368
JAG-UCB-a3ef7265-20
0.368
MAT-POS-968e8d9c-1
0.368
JOH-UNI-04a01eac-1
0.365
JOH-UNI-d0d90dc1-2
0.364
RAL-THA-6ca1b233-2
0.361
RAL-THA-6ca1b233-1
0.361
RAL-THA-f8a0f917-2
0.361
JOH-UNI-9ad7e798-1
0.358
JAN-GHE-f4ca5a00-4
0.358
ANT-OPE-66a89c65-2
0.358
JAG-UCB-c61058a9-34
0.358
ERI-UCB-9c7ec71b-1
0.358
EDG-MED-4b32601a-1
0.357
EDG-MED-fe7487f8-2
0.357
BRU-THA-a358fbdd-7
0.355
NAU-LAT-8502cac5-3
0.354
BRU-THA-a358fbdd-3
0.354
EDG-MED-a20b5824-1
0.354
JAG-UCB-c61058a9-17
0.354
NAU-LAT-e1818702-1
0.352
JAN-GHE-f4ca5a00-12
0.352
NAU-LAT-e1818702-2
0.352
MIC-UNK-deda7a44-5
0.351
JAG-UCB-c61058a9-18
0.351
NAU-LAT-8502cac5-2
0.351
JAN-GHE-299e5c7e-4
0.350
ADA-UCB-b1b30a00-9
0.347
EDG-MED-fe7487f8-3
0.347
EDG-MED-4b32601a-2
0.343
ANT-OPE-3d7cb11b-3
0.343
JAG-UCB-c61058a9-12
0.343
EDG-MED-fe7487f8-1
0.343
ANT-OPE-bf404da3-1
0.341
NAU-LAT-e1818702-3
0.337
NAU-LAT-e1818702-4
0.337
JAG-UCB-c61058a9-19
0.337
JAN-GHE-299e5c7e-5
0.337
JAG-UCB-c61058a9-35
0.333
ERI-UCB-9c7ec71b-4
0.333
ANT-OPE-7b52af4b-1
0.333
EDG-MED-fe7487f8-11
0.330
JAN-GHE-f4ca5a00-11
0.330
EDG-MED-fe7487f8-10
0.330
MAT-POS-3b97339c-2
0.327
EDG-MED-971238d3-4
0.327
MAT-POS-2905de8c-1
0.327
NAU-LAT-8502cac5-8
0.326
BRU-CON-67e07230-1
0.323
JAG-UCB-c61058a9-37
0.318
ADA-UCB-b1b30a00-7
0.314
ROB-UNI-569bc02e-1
0.314
JAG-UCB-c61058a9-31
0.314
RAL-THA-5ed3c24e-3
0.313
JAG-UCB-c61058a9-8
0.313
JOH-UNI-04a01eac-2
0.311
MAR-TRE-66ac689e-90
0.309
EDG-MED-fe7487f8-8
0.307
JAG-UCB-a3ef7265-19
0.304
RAL-THA-f8a0f917-3
0.304
MIK-NEW-7f99bfc4-1
0.304
EDJ-MED-fb79a796-3
0.304
RAL-THA-5ed3c24e-1
0.303
BAR-COM-ace1b61b-4
0.302
MAR-TRE-66ac689e-55
0.301
EDG-MED-fe7487f8-14
0.300