Molecular Properties | |
SMILES: | CC(C(N)=O)c1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1 |
MW: | 389.13 |
Fraction sp3: | 0.44 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 112.13 |
cLogP: | 2.36 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-e478a234-1
0.636
BAR-COM-ace1b61b-1
0.618
BAR-COM-ace1b61b-4
0.615
BAR-COM-ace1b61b-3
0.585
JAG-UCB-c61058a9-40
0.567
BAR-COM-df4db19c-1
0.567
ALP-POS-beec22ab-1
0.567
ADA-UCB-b1b30a00-10
0.567
JAG-UCB-c61058a9-39
0.567
JAG-UCB-a3ef7265-20
0.527
JAG-UCB-119787ef-1
0.527
MAT-POS-968e8d9c-1
0.527
BRU-THA-a358fbdd-7
0.517
ERI-UCB-9c7ec71b-4
0.484
JAG-UCB-c61058a9-34
0.484
EDJ-MED-0e996074-1
0.484
EDJ-MED-2c295496-1
0.484
RAL-THA-6ca1b233-4
0.479
JAG-UCB-c61058a9-17
0.479
EDG-MED-a20b5824-1
0.479
BRU-THA-a358fbdd-3
0.479
RAL-THA-6ca1b233-1
0.469
RAL-THA-6ca1b233-2
0.469
JAN-GHE-299e5c7e-3
0.467
ANT-OPE-3d7cb11b-3
0.464
EDG-MED-4b32601a-2
0.464
EDG-MED-fe7487f8-1
0.464
RAL-THA-6ca1b233-3
0.463
ADA-UCB-b1b30a00-7
0.455
ROB-UNI-569bc02e-1
0.455
EDG-MED-fe7487f8-3
0.454
EDG-MED-fe7487f8-8
0.454
MIC-UNK-deda7a44-5
0.447
JAG-UCB-c61058a9-18
0.447
NAU-LAT-8502cac5-2
0.447
JAG-UCB-c61058a9-38
0.447
ERI-UCB-a38d41be-1
0.440
RAL-THA-f8a0f917-2
0.439
EDG-MED-fe7487f8-4
0.438
ANT-OPE-06da2058-1
0.438
RAL-THA-5ed3c24e-1
0.438
JAG-UCB-c61058a9-35
0.436
MIK-NEW-7f99bfc4-1
0.434
RAL-THA-f8a0f917-3
0.434
ANT-OPE-3d7cb11b-4
0.433
JAG-UCB-c61058a9-37
0.429
RAL-THA-5ed3c24e-2
0.424
EDG-MED-fe7487f8-11
0.420
RAL-THA-f8a0f917-1
0.418
EDG-MED-fe7487f8-5
0.416
JOH-UNI-04a01eac-1
0.414
JOH-UNI-d0d90dc1-3
0.410
ANT-OPE-66a89c65-2
0.408
EDG-MED-fe7487f8-10
0.408
JAG-UCB-c61058a9-21
0.404
RAL-THA-5ed3c24e-3
0.404
JAG-UCB-c61058a9-19
0.402
EDJ-MED-fb79a796-2
0.402
JAN-GHE-299e5c7e-4
0.396
JAN-GHE-f4ca5a00-6
0.394
EDG-MED-fe7487f8-2
0.392
EDG-MED-4b32601a-1
0.392
RAL-THA-b74298ba-3
0.390
EDG-MED-fe7487f8-9
0.390
JAG-UCB-c61058a9-32
0.387
ANT-OPE-7b52af4b-1
0.385
JAN-GHE-299e5c7e-5
0.383
NAU-LAT-8502cac5-5
0.380
BRU-THA-a358fbdd-5
0.380
NAU-LAT-8502cac5-8
0.378
EDJ-MED-fb79a796-1
0.376
BRU-CON-67e07230-1
0.375
RAL-THA-b74298ba-1
0.370
ERI-UCB-9c7ec71b-1
0.366
JAN-GHE-f4ca5a00-4
0.366
JOH-UNI-9ad7e798-1
0.366
NAU-LAT-8502cac5-3
0.363
EDG-MED-fe7487f8-6
0.352
RAL-THA-b74298ba-2
0.352
JAG-UCB-c61058a9-12
0.352
MIK-NEW-9ae4bfeb-1
0.352
BRU-THA-a358fbdd-4
0.352
JAG-UCB-c61058a9-15
0.350
RAL-THA-05e671eb-18
0.349
EDJ-MED-fb79a796-3
0.348
NAU-LAT-e1818702-1
0.347
JAN-GHE-f4ca5a00-12
0.347
NAU-LAT-e1818702-3
0.347
NAU-LAT-8502cac5-4
0.344
JAG-UCB-c61058a9-44
0.343
NAU-LAT-8502cac5-11
0.337
JAG-UCB-c61058a9-8
0.337
RAL-THA-05e671eb-17
0.336
LAU-MED-88a3970a-13
0.333
LAU-MED-88a3970a-14
0.333
RAL-THA-b74298ba-4
0.333
NAU-LAT-e1818702-4
0.333
NAU-LAT-e1818702-5
0.330
RAL-THA-04c5403f-2
0.327
MAT-UCB-70f7c0f7-6
0.327