Molecular Properties | |
SMILES: | CC(=O)NCCc1c[nH]c2ccc(C#N)cc12 |
MW: | 227.267 |
Fraction sp3: | 0.23 |
HBA: | 2 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 68.68 |
cLogP: | 1.71818 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
AAR-POS-d2a4d1df-2
DUN-NEW-f8ce3686-12
1.000
MAT-GIT-deadff56-1
1.000
SCO-VAN-260d9628-5
0.656
MAR-UCB-195bc32d-16
0.613
JOH-MSK-a63bdd1d-4
0.613
AAR-POS-d2a4d1df-2
0.603
SAN-PRS-3c4a6997-1
0.603
MAR-UCB-195bc32d-21
0.585
JOH-MSK-35a8745a-1
0.585
ALE-ACE-2610ee4d-1
0.585
JOH-MSK-a63bdd1d-5
0.543
SAN-PRS-3c4a6997-2
0.540
MAR-TRE-c317dd82-56
0.487
ROB-UNI-b2e39629-7
0.486
JOH-MSK-a63bdd1d-1
0.465
MAT-GIT-deadff56-2
0.452
JOH-MSK-a63bdd1d-6
0.447
PET-SGC-708ec5d8-1
0.446
NAU-LAT-81109c57-1
0.440
JAN-GHE-c863d918-1
0.432
MAT-POS-2db6411e-1
0.430
JOH-MSK-a63bdd1d-2
0.429
WIL-LEE-364b6ea8-13
0.429
MAK-UNK-be5ffcbc-8
0.425
PAT-UNK-b2d83456-5
0.422
JOH-MSK-d60b0211-1
0.422
JAR-IMP-ed466bb3-19
0.412
MAK-UNK-be5ffcbc-9
0.411
NAU-LAT-81109c57-8
0.408
MAK-UNK-be5ffcbc-1
0.407
MAR-TRE-92684b97-67
0.388
MAR-TRE-be9ff7d2-73
0.386
NAU-LAT-81109c57-2
0.386
MAK-UNK-be5ffcbc-3
0.384
MAK-UNK-be5ffcbc-6
0.378
ROB-UNI-b2e39629-12
0.378
TAM-UNI-c140e31a-15
0.375
PET-SGC-f818f65b-1
0.375
ELE-IMP-dfb36048-1
0.375
SIM-DEM-265738e1-1
0.375
SAM-UNK-903735bd-2
0.375
JOH-MSK-2d8052dc-1
0.375
GAB-REV-4a4e2ff3-13
0.374
MAK-UNK-be5ffcbc-2
0.373
MAR-UNI-9ca61fdc-1
0.373
FRA-LAB-04e32718-1
0.372
NAU-LAT-81109c57-4
0.372
NAU-LAT-81109c57-5
0.372
ROB-UNI-b2e39629-6
0.372
ROB-UNI-b2e39629-8
0.369
ROB-UNI-b2e39629-10
0.369
DUN-NEW-f8ce3686-10
0.367
ELE-IMP-dfb36048-2
0.367
CAL-AMP-9edebd8f-1
0.367
AAR-UNI-c25c2f1e-26
0.366
ASH-UNK-40b46b30-5
0.365
JOH-MEM-5e386bbd-8
0.364
WIL-LEE-1f71e281-6
0.362
HAN-NEW-5f56c3bc-2
0.362
MAK-UNK-be5ffcbc-7
0.360
NAU-LAT-f723e322-2
0.360
ROB-UNI-b2e39629-4
0.358
BEN-DND-362d364a-8
0.358
MAR-TRE-fd17a9b8-35
0.357
GAB-REV-4a4e2ff3-14
0.357
NAU-LAT-81109c57-3
0.352
GAB-REV-4a4e2ff3-8
0.352
DUN-NEW-f8ce3686-21
0.350
JOK-SYG-b7365cd7-1
0.349
MAT-GIT-deadff56-3
0.348
JOH-CHE-3504ac3d-2
0.348
GAB-REV-4a4e2ff3-15
0.348
SAN-PRS-3c4a6997-4
0.347
AAR-UNI-c25c2f1e-73
0.345
MAK-UNK-37f1d6fa-2
0.344
NIR-THE-0d6461ce-2
0.341
MAK-UNK-be5ffcbc-4
0.337
TAM-UNI-c140e31a-2
0.337
ASH-UNK-40b46b30-7
0.337
MAK-UNK-37f1d6fa-7
0.337
MAK-UNK-37f1d6fa-1
0.337
MAK-UNK-be5ffcbc-5
0.333
MAR-TRE-fd17a9b8-1
0.333
LON-WEI-af038623-6
0.333
ROB-UNI-b2e39629-5
0.333
SAM-UNK-903735bd-1
0.333
GAB-REV-4a4e2ff3-3
0.333
NAU-LAT-81109c57-6
0.333
MAK-UNK-37f1d6fa-4
0.330
MAK-UNK-37f1d6fa-6
0.330
MAK-UNK-37f1d6fa-3
0.330
GAB-REV-4a4e2ff3-6
0.330
ANT-OPE-47f3bb65-5
0.329
GAB-REV-4a4e2ff3-9
0.327
GAB-REV-4a4e2ff3-2
0.327
TAM-UNI-c140e31a-16
0.326
GAB-REV-4a4e2ff3-21
0.326
PAT-UNK-b2d83456-4
0.326
FRA-DIA-8640f307-2
0.325
MAR-UCB-195bc32d-4
0.324