Molecule Details
| Molecular Properties | |
| SMILES: | Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1 |
| MW: | 251.06 |
| Fraction sp3: | 0.2 |
| HBA: | 5 |
| HBD: | 1 |
| Rotatable Bonds: | 3 |
| TPSA: | 72.7 |
| cLogP: | 1.04 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
EDJ-MED-49816e9b-5
0.571
VLA-UNK-411a133b-2
0.565
JAG-UCB-a3ef7265-17
0.556
NAU-LAT-e1818702-7
0.556
PET-UNK-8df914d1-4
0.531
JAG-UCB-a3ef7265-15
0.531
JAN-GHE-5a013bed-11
0.500
EDJ-MED-49816e9b-3
0.500
EDG-MED-0da5ad92-15
0.493
JAN-GHE-5a013bed-9
0.492
EDG-MED-0da5ad92-21
0.485
JAN-GHE-5a013bed-7
0.484
NAU-LAT-e1818702-10
0.484
EDJ-MED-c8e7a002-6
0.480
MIC-UNK-66895286-1
0.477
JAN-GHE-f4ca5a00-12
0.471
NAU-LAT-e1818702-1
0.471
JAN-GHE-5a013bed-1
0.470
PET-UNK-158bee2a-2
0.469
JAN-GHE-5a013bed-6
0.469
JAN-GHE-5a013bed-5
0.468
NAU-LAT-a5c7d7cb-11
0.466
PET-UNK-8df914d1-5
0.465
EDG-MED-0da5ad92-18
0.464
PET-UNK-158bee2a-3
0.463
ALP-POS-95b75b4d-8
0.463
EDJ-MED-49816e9b-2
0.463
EDG-MED-0da5ad92-16
0.463
SAM-UNK-2684b532-13
0.463
EDG-MED-0da5ad92-13
0.463
EDJ-MED-97c1bf5c-2
0.462
EDJ-MED-c8e7a002-8
0.459
VLA-UCB-00f2c2b3-7
0.458
TRY-UNI-714a760b-3
0.457
EDG-MED-0da5ad92-14
0.456
EDG-MED-0da5ad92-12
0.456
JAN-GHE-5a013bed-8
0.455
PET-UNK-158bee2a-4
0.455
EDG-MED-0da5ad92-2
0.455
MAT-POS-4211dce8-1
0.452
TRY-UNI-714a760b-6
0.449
PET-UNK-8df914d1-3
0.449
JAN-GHE-5a013bed-10
0.448
EDJ-MED-c8e7a002-4
0.447
NAU-LAT-e1818702-9
0.446
PET-UNK-e274cad4-6
0.446
NAU-LAT-e1818702-8
0.446
MIC-UNK-d935700b-1
0.444
MAT-POS-bb423b95-5
0.444
ABI-SAT-4d06482b-2
0.443
BEN-DND-1e24cf73-2
0.442
JAN-GHE-5a013bed-4
0.441
EDJ-MED-076d6e64-1
0.440
EDJ-MED-c8e7a002-7
0.440
EDJ-MED-c8e7a002-17
0.440
BEN-DND-02317c5c-8
0.438
EDJ-MED-b24713dc-2
0.438
PET-UNK-e44ffd04-1
0.438
EDJ-MED-c8e7a002-11
0.438
NAU-LAT-a5c7d7cb-10
0.438
NAU-LAT-a5c7d7cb-12
0.438
EDJ-MED-7bb79bc5-1
0.438
EDG-MED-0da5ad92-17
0.437
RUB-POS-1325a9ea-22
0.437
JOH-UNI-abfda500-5
0.437
ANN-UNI-98d2bf15-3
0.437
ALP-POS-95b75b4d-6
0.435
JIN-POS-6dc588a4-23
0.434
RUB-POS-1325a9ea-15
0.434
BEN-DND-1e24cf73-1
0.432
EDJ-MED-6e43a462-9
0.432
PET-UNK-8df914d1-2
0.432
EDJ-MED-50fe53e8-3
0.432
AGN-NEW-c7b24fe3-1
0.431
PET-UNK-e274cad4-1
0.429
RUB-POS-1325a9ea-14
0.429
BEN-DND-1e24cf73-3
0.427
RUB-POS-1325a9ea-13
0.427
EDJ-MED-c8e7a002-14
0.427
JIN-POS-6dc588a4-17
0.427
JIN-POS-6dc588a4-3
0.425
RUB-POS-1325a9ea-19
0.425
JIN-POS-6dc588a4-5
0.425
SAM-UNK-2684b532-11
0.425
BEN-DND-1e24cf73-5
0.423
MAT-POS-199e2e7c-2
0.421
JIN-POS-6dc588a4-14
0.421
EDJ-MED-6e43a462-6
0.421
EDJ-MED-97c1bf5c-1
0.420
BEN-DND-1e24cf73-4
0.420
MAT-POS-bfb445d4-2
0.419
ALP-POS-8b8a49e1-7
0.418
JOH-UNI-abfda500-4
0.417
VLA-UNK-4cf5aa07-1
0.417
AGN-NEW-c7b24fe3-5
0.417
AGN-NEW-c7b24fe3-4
0.417
PET-UNK-158bee2a-1
0.417
EDJ-MED-6e43a462-3
0.416
EDJ-MED-b24713dc-3
0.416
RUB-POS-1325a9ea-8
0.416