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
NAU-LAT-e1818702-1
0.557
JAN-GHE-f4ca5a00-12
0.557
ALP-POS-95b75b4d-5
0.474
MAT-POS-bb423b95-4
0.474
JAN-GHE-5a013bed-9
0.471
JAN-GHE-f4ca5a00-14
0.461
MIC-UNK-66895286-1
0.457
JAN-GHE-5a013bed-8
0.457
EDG-MED-0da5ad92-2
0.457
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
JAG-UCB-a3ef7265-17
0.444
NAU-LAT-e1818702-7
0.444
ALP-POS-95b75b4d-6
0.438
EDJ-MED-49816e9b-3
0.438
EDG-MED-0da5ad92-12
0.438
TRY-UNI-714a760b-6
0.432
PET-UNK-8df914d1-3
0.432
EDG-MED-0da5ad92-15
0.432
NAU-LAT-e1818702-2
0.430
SAM-UNK-2684b532-12
0.429
ABI-SAT-4d06482b-2
0.427
JAN-GHE-5a013bed-5
0.426
MAT-POS-199e2e7c-1
0.425
JAG-UCB-a3ef7265-15
0.425
EDG-MED-0da5ad92-16
0.425
EDG-MED-0da5ad92-21
0.425
EDG-MED-0da5ad92-13
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
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
EDJ-MED-49816e9b-5
0.419
MAT-POS-500ca5bf-2
0.417
JAN-GHE-5a013bed-11
0.417
MIC-UNK-42806bd5-1
0.417
ALP-POS-90e38439-2
0.417
MAK-UNK-6ca90168-23
0.416
MAT-POS-f7918075-7
0.415
EDJ-MED-50fe53e8-4
0.412
NAU-LAT-e1818702-9
0.412
SAM-UNK-2684b532-11
0.410
MAT-POS-bb423b95-5
0.410
JAN-GHE-f4ca5a00-16
0.410
EDJ-MED-c8e7a002-8
0.407
EDJ-MED-c8e7a002-16
0.407
EDJ-MED-49816e9b-2
0.405
ALP-POS-3b848b35-3
0.405
ALP-POS-95b75b4d-7
0.405
ADA-UCB-6c2cb422-1
0.405
VLA-UCB-00f2c2b3-7
0.405
EDG-MED-0da5ad92-17
0.403
MIC-UNK-8971c93c-1
0.402
MAT-POS-f7918075-4
0.402
EDJ-MED-50fe53e8-3
0.400
MIC-UNK-13557a72-1
0.400
MAT-POS-bb423b95-9
0.400
MAT-POS-bb423b95-1
0.400
EDG-MED-0da5ad92-14
0.400
MAT-POS-bb423b95-3
0.395
ALP-POS-0c2c77e1-1
0.395
NAU-LAT-a5c7d7cb-11
0.395
MAT-POS-3cc264b0-1
0.395
EDJ-MED-50fe53e8-1
0.395
NAU-LAT-e1818702-8
0.395
MIC-UNK-b12b7f76-2
0.392
EDJ-MED-c8e7a002-17
0.390
MAT-POS-f7918075-5
0.390
EDJ-MED-c8e7a002-7
0.390
MAT-POS-199e2e7c-2
0.390
MAT-POS-bb423b95-8
0.390
MAT-POS-bb423b95-2
0.390
EDG-MED-0da5ad92-18
0.390
MIC-UNK-4c7b8ba7-1
0.390
PET-UNK-e44ffd04-1
0.388
EDJ-MED-c8e7a002-11
0.388
MAT-POS-bfb445d4-2
0.388
NAU-LAT-a5c7d7cb-10
0.388
NAU-LAT-a5c7d7cb-12
0.388
JAN-GHE-5a013bed-4
0.387
MIC-UNK-08cd9c58-1
0.386
MAT-POS-f7918075-3
0.386
MAT-POS-f7918075-8
0.386
JAN-GHE-83b26c96-15
0.385
AGN-NEW-c7b24fe3-5
0.385
AGN-NEW-c7b24fe3-4
0.385
EDG-MED-0da5ad92-1
0.385