Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@]12CCC[C@H]1COc1ccc(Cl)cc12 |
MW: | 358.12 |
Fraction sp3: | 0.5 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 69.04 |
cLogP: | 3.34 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JAN-GHE-299e5c7e-1
0.706
EDG-MED-fe7487f8-6
0.538
JOH-UNI-766085ab-1
0.538
MIK-NEW-9ae4bfeb-1
0.538
BRU-THA-a358fbdd-4
0.538
EDG-MED-fe7487f8-7
0.537
PAU-WIS-d4065696-3
0.520
MIC-UNK-4ce148f7-1
0.486
MIC-UNK-4ce148f7-2
0.485
MIC-UNK-4ce148f7-3
0.485
ADA-UCB-b1b30a00-5
0.472
MIC-UNK-deda7a44-1
0.472
MIC-UNK-deda7a44-2
0.463
MIC-UNK-deda7a44-3
0.463
MIC-UNK-deda7a44-8
0.460
MIC-UNK-4ce148f7-4
0.459
MIC-UNK-deda7a44-5
0.442
JAG-UCB-c61058a9-18
0.442
NAU-LAT-8502cac5-2
0.442
MIC-UNK-deda7a44-4
0.439
MIC-UNK-deda7a44-9
0.436
JOH-UNI-d0d90dc1-2
0.436
EDG-MED-fe7487f8-2
0.430
EDG-MED-4b32601a-1
0.430
NAU-LAT-8502cac5-3
0.429
JAN-GHE-299e5c7e-4
0.419
NAU-LAT-e1818702-6
0.417
JAG-UCB-c61058a9-8
0.414
BRU-THA-a358fbdd-6
0.414
NAU-LAT-e1818702-5
0.408
JAN-GHE-299e5c7e-5
0.406
ERI-UCB-9c7ec71b-1
0.404
JAN-GHE-f4ca5a00-4
0.404
JOH-UNI-9ad7e798-1
0.404
JAG-UCB-a3ef7265-20
0.400
JAG-UCB-119787ef-1
0.400
MAT-POS-968e8d9c-1
0.400
BRU-THA-a358fbdd-2
0.390
ADA-UCB-dc2b944c-4
0.389
EDG-MED-fe7487f8-11
0.388
JAG-UCB-c61058a9-12
0.388
BRU-THA-a358fbdd-1
0.386
MIC-UNK-f792ef5d-1
0.383
MIC-UNK-89b52b17-3
0.382
ERI-UCB-9c7ec71b-4
0.379
MIK-NEW-7f99bfc4-1
0.375
RAL-THA-f8a0f917-3
0.375
NAU-LAT-e1818702-1
0.372
JAN-GHE-f4ca5a00-12
0.372
JAG-UCB-c61058a9-19
0.370
EDG-MED-fe7487f8-10
0.363
RAL-THA-5ed3c24e-1
0.363
JAN-GHE-299e5c7e-3
0.360
BRU-CON-67e07230-1
0.357
NAU-LAT-e1818702-2
0.357
JOH-UNI-04a01eac-2
0.355
EDG-MED-fe7487f8-8
0.352
JAN-GHE-f4ca5a00-11
0.350
JAG-UCB-c61058a9-15
0.347
EDG-MED-fe7487f8-14
0.346
JAG-UCB-c61058a9-31
0.346
ADA-UCB-b1b30a00-7
0.345
ROB-UNI-569bc02e-1
0.345
NAU-LAT-e1818702-3
0.343
NAU-LAT-e1818702-4
0.343
EDG-MED-fe7487f8-12
0.343
ERI-UCB-a38d41be-1
0.343
BAR-COM-ace1b61b-1
0.343
RAL-THA-5ed3c24e-2
0.340
EDG-MED-a20b5824-2
0.339
EDG-MED-fe7487f8-4
0.337
VLA-UCB-53bdeed6-4
0.336
EDJ-MED-fb79a796-3
0.333
JAG-UCB-c61058a9-17
0.333
BRU-THA-a358fbdd-3
0.333
RAL-THA-f8a0f917-1
0.333
RAL-THA-5ed3c24e-3
0.333
RAL-THA-6ca1b233-3
0.333
ADA-UCB-b1b30a00-4
0.333
JOH-UNI-04a01eac-1
0.330
BAR-COM-ace1b61b-3
0.327
RAL-THA-f8a0f917-2
0.327
RAL-THA-6ca1b233-1
0.327
RAL-THA-6ca1b233-2
0.327
JOH-UNI-d0d90dc1-3
0.327
EDG-MED-fe7487f8-13
0.327
EDJ-MED-fb79a796-1
0.325
EDJ-MED-fb79a796-2
0.325
JOH-UNI-04a01eac-4
0.324
ANT-OPE-3d7cb11b-3
0.324
EDG-MED-4b32601a-2
0.324
EDG-MED-fe7487f8-1
0.324
JAG-UCB-c61058a9-34
0.324
MIC-UNK-89b52b17-1
0.322
JOH-UNI-d0d90dc1-5
0.321
EDG-MED-fe7487f8-5
0.321
EDG-MED-a20b5824-1
0.321
JAG-UCB-c61058a9-21
0.321
EDJ-MED-0e996074-1
0.320
EDJ-MED-2c295496-1
0.320