Molecule Details
| Molecular Properties | |
| SMILES: | Cc1ccncc1NC(=O)NCCBr |
| MW: | 258.119 |
| Fraction sp3: | 0.33 |
| HBA: | 2 |
| HBD: | 2 |
| Rotatable Bonds: | 3 |
| TPSA: | 54.02 |
| cLogP: | 1.90642 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Order Status | |
| Ordered: | 2020-03-31 |
| Synthesis Location: | enamine |
| Shipped: | synthesis in progress |
Filter1_2_halo_ether
Filter9_metal
Filter75_alkyl_Br_I
Filter84_nitrogen_mustard
mustards
Alkyl Halide
ALE-HEI-f28a35b5-11
0.632
AAR-POS-d2a4d1df-3
0.542
MAK-UNK-6435e6c2-8
0.542
MAK-UNK-6ca90168-26
0.538
ALE-HEI-f28a35b5-12
0.536
ASH-SAT-43770c7d-9
0.509
TRY-UNI-714a760b-4
0.500
ALE-HEI-f28a35b5-1
0.500
MAK-UNK-6ca90168-27
0.491
ERI-UCB-5b47150d-1
0.482
MAT-POS-590ac91e-2
0.482
MAT-POS-590ac91e-1
0.482
ALE-HEI-f28a35b5-2
0.475
TRY-UNI-714a760b-11
0.475
ALE-HEI-f28a35b5-7
0.475
MAT-POS-590ac91e-11
0.458
MAT-POS-590ac91e-13
0.458
ALE-HEI-f28a35b5-15
0.456
TRY-UNI-714a760b-12
0.453
JAG-UCB-cedd89ab-8
0.453
MAT-POS-590ac91e-5
0.452
MAT-POS-590ac91e-16
0.450
MAT-POS-5d20d11c-1
0.450
NAU-LAT-3f5f3993-2
0.446
SIM-DEM-f31d0e65-1
0.443
TRY-UNI-714a760b-5
0.443
JAN-GHE-83b26c96-11
0.443
CHR-SOS-1f323c23-10
0.441
ERI-UCB-5b47150d-4
0.441
BEN-DND-93268d01-3
0.438
BEN-DND-93268d01-10
0.438
EDJ-MED-c9f55a56-1
0.438
PET-SGC-6e7c5dc0-1
0.435
MAT-POS-590ac91e-18
0.435
MAT-POS-590ac91e-6
0.435
BEN-DND-93268d01-2
0.433
CHR-SOS-363cfb78-2
0.433
BEN-DND-93268d01-8
0.431
EDJ-MED-3c65e9ce-1
0.431
JOH-UNI-abfda500-6
0.431
ANN-UNI-98d2bf15-1
0.431
CHR-SOS-1f323c23-7
0.429
AHN-SAT-202241f6-1
0.429
TRY-UNI-714a760b-17
0.429
ERI-UCB-5b47150d-6
0.429
DAR-DIA-0cde14eb-67
0.429
MAT-POS-590ac91e-7
0.429
MAT-POS-590ac91e-9
0.429
TRY-UNI-714a760b-24
0.426
BEN-DND-93268d01-14
0.424
TRY-UNI-714a760b-6
0.424
DAR-DIA-0cde14eb-8
0.423
CHR-SOS-1f323c23-4
0.423
DAR-DIA-0cde14eb-7
0.423
PET-SGC-2e937068-1
0.423
BEN-DND-93268d01-9
0.422
ALE-HEI-f28a35b5-3
0.422
EDG-MED-0da5ad92-4
0.422
BEN-DND-09b88bf4-5
0.422
MAT-POS-590ac91e-23
0.422
MIH-UNI-6b9ca91a-1
0.422
DAR-DIA-6a508060-12
0.422
BEN-DND-93268d01-11
0.422
ABI-SAT-4d06482b-1
0.422
ALE-HEI-f28a35b5-6
0.422
MAT-POS-590ac91e-22
0.422
GAB-REV-70cc3ca5-21
0.422
TRY-UNI-714a760b-10
0.422
SCO-VAN-260d9628-1
0.419
ALE-HEI-f28a35b5-17
0.419
CHR-SOS-363cfb78-7
0.419
BEN-DND-93268d01-4
0.418
MAT-POS-590ac91e-14
0.418
JAN-GHE-83b26c96-12
0.418
TRY-UNI-1fd04853-2
0.417
ALE-HEI-f28a35b5-10
0.415
MAT-POS-590ac91e-10
0.415
MAT-POS-590ac91e-24
0.415
MAT-POS-590ac91e-26
0.415
IND-SYN-2c708b29-2
0.415
DAR-DIA-0cde14eb-65
0.414
DAR-DIA-0cde14eb-68
0.414
SAM-UNK-2684b532-8
0.413
MAT-POS-590ac91e-19
0.413
GAB-REV-70cc3ca5-13
0.412
DAR-DIA-0cde14eb-9
0.411
CHR-SOS-1f323c23-1
0.411
MAT-POS-590ac91e-15
0.409
TRY-UNI-2eddb1ff-2
0.409
BEN-DND-6de5dfa0-10
0.409
EDG-MED-0da5ad92-8
0.409
MAT-POS-590ac91e-3
0.409
MAT-POS-590ac91e-8
0.409
MAT-POS-590ac91e-17
0.409
MAT-POS-590ac91e-21
0.409
TRY-UNI-714a760b-16
0.409
DAR-DIA-0cde14eb-5
0.408
GAB-REV-70cc3ca5-3
0.408
DAR-DIA-0cde14eb-66
0.408
BEN-DND-93268d01-7
0.406