Molecule Details
| Molecular Properties | |
| SMILES: | Cc1ccncc1NC(=O)NCCCC(N)N |
| MW: | 237.307 |
| Fraction sp3: | 0.45 |
| HBA: | 4 |
| HBD: | 4 |
| Rotatable Bonds: | 5 |
| TPSA: | 106.06 |
| cLogP: | 0.53522 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
non_ring_acetal
Aliphatic long chain
het-C-het not in ring
acyclic N-C-N
Long aliphatic chain
ALE-HEI-f28a35b5-13
0.632
ALE-HEI-f28a35b5-10
0.547
MAK-UNK-6ca90168-26
0.475
AAR-POS-d2a4d1df-3
0.473
MAK-UNK-6435e6c2-8
0.473
MAT-POS-590ac91e-1
0.452
ASH-SAT-43770c7d-9
0.452
ERI-UCB-5b47150d-1
0.452
MAT-POS-590ac91e-2
0.452
ALE-HEI-f28a35b5-2
0.448
TRY-UNI-714a760b-4
0.446
ALE-HEI-f28a35b5-1
0.446
MAK-UNK-6ca90168-27
0.433
PET-SGC-6e7c5dc0-1
0.433
DAR-DIA-0cde14eb-65
0.432
ALE-HEI-f28a35b5-12
0.431
MAT-POS-590ac91e-11
0.431
MAT-POS-590ac91e-13
0.431
ALE-HEI-f28a35b5-7
0.426
TRY-UNI-714a760b-11
0.426
MAT-POS-590ac91e-5
0.426
MAT-POS-5d20d11c-1
0.424
MAT-POS-590ac91e-16
0.424
SIM-DEM-f31d0e65-1
0.421
TRY-UNI-1fd04853-2
0.416
ERI-UCB-5b47150d-4
0.415
BEN-DND-93268d01-3
0.414
CHR-SOS-363cfb78-2
0.411
BEN-DND-93268d01-2
0.411
BEN-DND-6de5dfa0-10
0.408
JOH-UNI-abfda500-6
0.408
ANN-UNI-98d2bf15-1
0.408
TRY-UNI-714a760b-16
0.408
TRY-UNI-714a760b-12
0.408
JAG-UCB-cedd89ab-8
0.408
DAR-DIA-0cde14eb-66
0.408
DAR-DIA-0cde14eb-67
0.408
TRY-UNI-714a760b-17
0.406
MAT-POS-590ac91e-7
0.406
AHN-SAT-202241f6-1
0.406
BEN-DND-93268d01-14
0.403
NAU-LAT-3f5f3993-2
0.403
CHR-SOS-1f323c23-10
0.400
ABI-SAT-4d06482b-1
0.400
MAT-POS-590ac91e-14
0.397
TRY-UNI-714a760b-5
0.397
JAN-GHE-83b26c96-11
0.397
DAR-DIA-0cde14eb-68
0.395
EDJ-MED-c9f55a56-1
0.394
MAT-POS-590ac91e-6
0.391
CHR-SOS-1f323c23-7
0.390
GAB-REV-70cc3ca5-3
0.390
MAT-POS-590ac91e-15
0.389
EDJ-MED-3c65e9ce-1
0.389
BEN-DND-93268d01-8
0.389
MAT-POS-590ac91e-17
0.389
TRY-UNI-1fd04853-3
0.388
TRY-UNI-714a760b-24
0.387
MAT-POS-590ac91e-9
0.386
ERI-UCB-5b47150d-6
0.386
CHR-SOS-1f323c23-4
0.385
PET-SGC-2e937068-1
0.385
ALP-POS-95b75b4d-2
0.384
TRY-UNI-714a760b-6
0.384
GAB-REV-70cc3ca5-20
0.384
MAR-TRE-67513f76-68
0.382
ANN-UNI-98d2bf15-2
0.382
EDG-MED-0da5ad92-5
0.382
GAB-REV-70cc3ca5-21
0.380
MIH-UNI-6b9ca91a-1
0.380
EDG-MED-0da5ad92-4
0.380
BEN-DND-93268d01-11
0.380
BEN-DND-93268d01-9
0.380
BEN-DND-09b88bf4-5
0.380
MAT-POS-590ac91e-12
0.380
MAT-POS-590ac91e-23
0.380
ALE-HEI-f28a35b5-3
0.380
ALE-HEI-f28a35b5-6
0.380
TRY-UNI-714a760b-10
0.380
DAR-DIA-0cde14eb-69
0.380
BAR-COM-0f94fc3d-58
0.380
BEN-DND-93268d01-4
0.378
TRY-UNI-2eddb1ff-3
0.378
SAM-UNK-2684b532-8
0.378
ALE-HEI-f28a35b5-17
0.377
SCO-VAN-260d9628-1
0.377
BEN-DND-93268d01-10
0.375
MAT-POS-590ac91e-10
0.375
DAR-DIA-0cde14eb-9
0.375
CHR-SOS-1f323c23-1
0.375
JAN-GHE-83b26c96-8
0.375
MAT-POS-590ac91e-26
0.375
MAT-POS-590ac91e-24
0.375
BEN-DND-6de5dfa0-5
0.373
EDG-MED-0da5ad92-9
0.373
GAB-REV-70cc3ca5-13
0.373
DAR-DIA-0cde14eb-5
0.372
JAN-GHE-83b26c96-10
0.372
MAT-POS-590ac91e-18
0.371
MAT-POS-590ac91e-19
0.371