Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCC1 |
MW: | 321.384 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 79.8 |
cLogP: | 2.66602 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
CHR-SOS-6c45c019-3
0.938
CHR-SOS-6c45c019-9
0.937
CHR-SOS-6c45c019-12
0.875
CHR-SOS-6c45c019-5
0.736
CHR-SOS-6c45c019-2
0.693
CHR-SOS-6c45c019-8
0.685
CHR-SOS-6c45c019-11
0.635
CHR-SOS-6c45c019-4
0.628
CHR-SOS-6c45c019-14
0.620
CHR-SOS-6c45c019-1
0.593
CHR-SOS-6c45c019-13
0.585
CHR-SOS-6c45c019-7
0.582
CHR-SOS-6c45c019-15
0.575
CHR-SOS-6c45c019-10
0.537
CHR-SOS-6c45c019-16
0.531
CHR-SOS-1f323c23-4
0.481
CHR-SOS-1f323c23-1
0.470
CHR-SOS-1f323c23-7
0.469
CHR-SOS-1f323c23-10
0.463
CHR-SOS-1f323c23-6
0.453
WAR-XCH-e55cba98-9
0.446
CHR-SOS-1f323c23-5
0.435
CHR-SOS-1f323c23-3
0.433
CHR-SOS-1f323c23-9
0.432
CHR-SOS-1f323c23-2
0.426
CHR-SOS-1f323c23-12
0.425
CHR-SOS-1f323c23-8
0.424
CHR-SOS-363cfb78-2
0.420
CHR-SOS-1f323c23-11
0.418
DAR-DIA-0cde14eb-7
0.412
DAR-DIA-0cde14eb-6
0.412
DAR-DIA-0cde14eb-69
0.407
DAR-DIA-0cde14eb-9
0.402
DAR-DIA-0cde14eb-66
0.400
MAT-POS-590ac91e-15
0.400
DAR-DIA-0cde14eb-5
0.400
TRY-UNI-714a760b-24
0.398
TRY-UNI-714a760b-11
0.397
ALE-HEI-f28a35b5-7
0.397
ASH-SAT-43770c7d-9
0.397
DAR-DIA-0cde14eb-8
0.395
TRY-UNI-1fd04853-2
0.391
DAR-DIA-0cde14eb-68
0.388
DAR-DIA-0cde14eb-65
0.388
MAK-UNK-6435e6c2-8
0.388
AAR-POS-d2a4d1df-3
0.388
MAT-POS-590ac91e-26
0.388
DAR-DIA-0cde14eb-67
0.384
BEN-DND-6de5dfa0-6
0.384
ALE-HEI-f28a35b5-13
0.382
ALE-HEI-f28a35b5-2
0.380
CHR-SOS-363cfb78-7
0.378
TRY-UNI-714a760b-4
0.377
ALE-HEI-f28a35b5-1
0.377
MAT-POS-590ac91e-22
0.375
DAR-DIA-0cde14eb-22
0.375
MAK-UNK-6ca90168-26
0.375
DAR-DIA-0cde14eb-24
0.374
MAT-POS-590ac91e-27
0.373
DAR-DIA-0cde14eb-21
0.371
DAR-DIA-0cde14eb-20
0.368
ERI-UCB-5b47150d-4
0.368
MAT-POS-590ac91e-19
0.367
MAT-POS-590ac91e-6
0.367
MAT-POS-590ac91e-21
0.366
JAG-UCB-cedd89ab-8
0.366
TRY-UNI-714a760b-12
0.366
MAT-POS-590ac91e-25
0.365
MAT-POS-590ac91e-5
0.362
ERI-UCB-5b47150d-6
0.362
MAT-POS-590ac91e-9
0.362
NAU-LAT-3f5f3993-2
0.361
MAK-UNK-6ca90168-27
0.361
TRY-UNI-2eddb1ff-1
0.360
MAT-POS-590ac91e-1
0.360
ERI-UCB-5b47150d-1
0.360
MAT-POS-590ac91e-2
0.360
BEN-DND-93268d01-11
0.358
DAR-DIA-0cde14eb-23
0.357
MAT-POS-590ac91e-14
0.357
JAN-GHE-83b26c96-11
0.354
TRY-UNI-1fd04853-3
0.354
MAT-POS-590ac91e-24
0.354
MAT-POS-590ac91e-29
0.353
WAR-XCH-e55cba98-11
0.352
DAR-DIA-0cde14eb-15
0.351
CHR-SOS-363cfb78-8
0.351
TRY-UNI-714a760b-16
0.349
BEN-DND-93268d01-8
0.349
EDJ-MED-3c65e9ce-1
0.349
ALE-HEI-f28a35b5-11
0.349
MAT-POS-590ac91e-3
0.349
TRY-UNI-714a760b-22
0.348
DAR-DIA-0cde14eb-11
0.348
DAR-DIA-0cde14eb-12
0.348
CHR-SOS-363cfb78-6
0.347
MAT-POS-590ac91e-11
0.346
ALE-HEI-f28a35b5-12
0.346
MAT-POS-590ac91e-13
0.346
MAT-POS-6c3d76b3-1
0.345