Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1 |
| MW: | 275.08 |
| Fraction sp3: | 0.29 |
| HBA: | 3 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 46.92 |
| cLogP: | 3.05 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
PET-UNK-8df914d1-4
0.600
JAN-GHE-f4ca5a00-12
0.557
NAU-LAT-e1818702-1
0.557
MAT-POS-bb423b95-4
0.474
ALP-POS-95b75b4d-5
0.474
JAN-GHE-5a013bed-9
0.471
VLA-UNK-411a133b-1
0.465
JAN-GHE-f4ca5a00-14
0.461
EDG-MED-0da5ad92-2
0.457
JAN-GHE-5a013bed-8
0.457
MIC-UNK-66895286-1
0.457
RUB-POS-1325a9ea-8
0.456
PET-UNK-8df914d1-2
0.455
JAN-GHE-5a013bed-10
0.451
JAN-GHE-5a013bed-6
0.449
EDJ-MED-a364e151-3
0.449
NAM-UNK-f7c77a48-4
0.444
ALP-POS-95b75b4d-8
0.444
SAM-UNK-2684b532-13
0.444
NAU-LAT-e1818702-7
0.444
JAG-UCB-a3ef7265-17
0.444
MIC-UNK-d935700b-2
0.443
EDJ-MED-49816e9b-3
0.438
EDG-MED-0da5ad92-12
0.438
ALP-POS-95b75b4d-6
0.438
PET-UNK-8df914d1-3
0.432
TRY-UNI-714a760b-6
0.432
EDG-MED-0da5ad92-15
0.432
VLA-UNK-411a133b-2
0.431
NAU-LAT-e1818702-2
0.430
SAM-UNK-2684b532-12
0.429
JIN-POS-6dc588a4-4
0.429
ABI-SAT-4d06482b-2
0.427
JAN-GHE-5a013bed-5
0.426
JIN-POS-6dc588a4-12
0.425
MAT-POS-199e2e7c-1
0.425
EDG-MED-0da5ad92-16
0.425
EDG-MED-0da5ad92-13
0.425
EDG-MED-0da5ad92-21
0.425
JAG-UCB-a3ef7265-15
0.425
RAL-THA-3d7a794f-1
0.424
PET-UNK-3e029fdc-1
0.424
JAN-GHE-f4ca5a00-17
0.423
ALP-POS-8b8a49e1-7
0.423
JAN-GHE-5a013bed-7
0.423
NAU-LAT-e1818702-10
0.423
JOH-UNI-abfda500-5
0.421
JOH-UNI-abfda500-4
0.421
ANN-UNI-98d2bf15-3
0.421
TRY-UNI-714a760b-3
0.421
JOH-UNI-04a01eac-2
0.420
EDJ-MED-a364e151-1
0.420
EDJ-MED-a364e151-2
0.420
RUB-POS-1325a9ea-15
0.420
EDJ-MED-49816e9b-5
0.419
JIN-POS-6dc588a4-9
0.418
MIC-UNK-50cce87d-2
0.418
MAT-POS-500ca5bf-2
0.417
MIC-UNK-42806bd5-1
0.417
ALP-POS-90e38439-2
0.417
JAN-GHE-5a013bed-11
0.417
VLA-UNK-4cf5aa07-2
0.416
MAK-UNK-6ca90168-23
0.416
RUB-POS-1325a9ea-1
0.415
MAT-POS-f7918075-7
0.415
NAU-LAT-e1818702-9
0.412
RUB-POS-1325a9ea-13
0.412
BEN-DND-02317c5c-9
0.412
EDJ-MED-50fe53e8-4
0.412
MAT-POS-bb423b95-5
0.410
RUB-POS-1325a9ea-19
0.410
SAM-UNK-2684b532-11
0.410
JAN-GHE-f4ca5a00-16
0.410
JIN-POS-6dc588a4-3
0.410
RUB-POS-1325a9ea-3
0.407
EDJ-MED-c8e7a002-8
0.407
RUB-POS-1325a9ea-2
0.407
MIC-UNK-50cce87d-3
0.407
EDJ-MED-c8e7a002-16
0.407
MIC-UNK-50cce87d-1
0.407
EDJ-MED-49816e9b-2
0.405
ADA-UCB-6c2cb422-1
0.405
VLA-UCB-00f2c2b3-7
0.405
ALP-POS-3b848b35-3
0.405
ALP-POS-95b75b4d-7
0.405
EDG-MED-0da5ad92-17
0.403
MAT-POS-f7918075-4
0.402
MIC-UNK-8971c93c-1
0.402
MAT-POS-bb423b95-9
0.400
MAT-POS-bb423b95-1
0.400
MIC-UNK-13557a72-1
0.400
JIN-POS-6dc588a4-2
0.400
JIN-POS-6dc588a4-7
0.400
EDJ-MED-50fe53e8-3
0.400
EDG-MED-0da5ad92-14
0.400
RUB-POS-1325a9ea-14
0.398
RUB-POS-1325a9ea-9
0.398
MIC-UNK-50cce87d-4
0.398
RUB-POS-1325a9ea-4
0.398
PET-UNK-f92d7c0c-4
0.397