Molecular Properties | |
SMILES: | C[C@H](NC(=O)[C@@H]1[C@H](c2cccc3c2CN(C(=O)CCl)[C@@H](c2cc(NC(N)=O)ncn2)[C@H]3c2ccccc2)CC1(F)F)C(N)=O |
MW: | 626.064 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 173.4 |
cLogP: | 3.1502 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Beta halo carbonyl
AAR-POS-0daf6b7e-14
INS-INS-abeb49e4-1
1.000
INS-INS-68e9753a-1
0.533
DAV-CRI-1c77f7a9-7
0.267
MIH-UNI-e573136b-13
0.261
DAV-CRI-1c77f7a9-6
0.252
SAL-INS-1c7a5a55-1
0.243
DAV-CRI-1c77f7a9-2
0.241
MAK-UNK-702fb7d3-7
0.238
DAV-CRI-1c77f7a9-3
0.237
SAL-INS-1c7a5a55-2
0.236
MAK-UNK-3e0761f8-5
0.235
MAK-UNK-ec98eaf6-12
0.235
MIH-UNI-e573136b-10
0.234
JAN-LUN-04aedcc0-6
0.234
DAV-CRI-1c77f7a9-1
0.232
SAL-INS-1c7a5a55-5
0.232
NAU-LAT-64f4b287-4
0.231
DAV-CRI-f4772df7-1
0.230
MAK-UNK-3f402c2b-23
0.228
MAK-UNK-10799360-18
0.228
DAV-CRI-f4772df7-3
0.227
AAR-POS-0daf6b7e-14
0.226
DAR-DIA-3e9bbd81-3
0.226
TAT-ENA-80bfd3e5-45
0.225
MAT-POS-fa06b69f-7
0.225
MIH-UNI-e573136b-14
0.224
BEN-DND-f6031113-10
0.224
JOH-UNI-ededfdb6-7
0.224
MAK-UNK-702fb7d3-21
0.224
MAK-UNK-ec98eaf6-39
0.224
DAV-CRI-f4772df7-2
0.222
RAF-POL-b61b4b25-6
0.222
THO-SYG-4e0386bb-1
0.221
JOH-UNI-ededfdb6-3
0.221
JOH-UNI-ededfdb6-5
0.221
MIH-UNI-e573136b-15
0.221
DAV-CRI-f9b12666-10
0.220
MAK-UNK-df1a028e-9
0.220
DAV-CRI-b7083e67-1
0.219
DAV-CRI-f9b12666-9
0.218
MED-COV-4280ac29-27
0.218
BEN-DND-f6031113-17
0.218
MED-COV-4280ac29-20
0.217
GIA-UNK-7337c2f3-14
0.216
MED-COV-4280ac29-30
0.215
MAK-UNK-ec98eaf6-42
0.215
MAK-UNK-bae89c02-1
0.215
MAK-UNK-ec98eaf6-41
0.214
DAV-CRI-8c8dd668-1
0.214
BEN-DND-f6031113-8
0.213
MAK-UNK-ec98eaf6-15
0.212
DAV-CRI-1c77f7a9-5
0.211
DAV-CRI-3fe943ba-1
0.211
DAR-DIA-3e9bbd81-5
0.211
MAK-UNK-df1a028e-7
0.211
MAK-UNK-ec98eaf6-27
0.211
TAM-UNI-d1c3dd9f-11
0.211
SAL-INS-1c7a5a55-3
0.210
YOI-UNK-15f562e8-1
0.210
TAM-UNI-d1c3dd9f-10
0.210
LON-WEI-120e5cf5-13
0.209
JOH-MR_-42fa5481-10
0.209
DAR-DIA-3e9bbd81-7
0.209
MAK-UNK-8fdbca50-18
0.209
MAK-UNK-702fb7d3-5
0.209
VLA-UCB-00f2c2b3-3
0.209
MAK-UNK-10799360-31
0.208
BEN-DND-f6031113-9
0.208
MAK-UNK-90d0606b-9
0.207
JOH-MR_-42fa5481-13
0.207
MAK-UNK-5d2caa6f-22
0.207
MAK-UNK-8fdbca50-36
0.207
MAK-UNK-702fb7d3-9
0.207
JOH-UNI-ededfdb6-6
0.206
BEN-DND-f6031113-16
0.206
SAL-INS-1c7a5a55-6
0.205
MAK-UNK-a7992eb3-9
0.205
JAN-LUN-04aedcc0-5
0.205
MAK-UNK-c97f7c8f-1
0.205
DAR-DIA-caba39e3-1
0.205
MAR-TRE-f6f5f473-80
0.205
NIR-THE-c331be7a-1
0.205
NIR-THE-c331be7a-4
0.205
MIH-UNI-e573136b-9
0.205
NIR-THE-c331be7a-6
0.205
JAR-IMP-ed466bb3-2
0.204
MAK-UNK-90d0606b-1
0.204
MAK-UNK-a7992eb3-2
0.204
BEN-DND-f6031113-22
0.204
JOH-UNI-ededfdb6-4
0.204
BEN-DND-fa51d92c-10
0.204
VLA-UNK-5d8210f0-1
0.204
MAK-UNK-8fdbca50-23
0.204
MAK-UNK-702fb7d3-8
0.203
MAR-TRE-8190bb11-46
0.203
MAR-TRE-6a44bbf2-99
0.203
SAD-SAT-29425be4-20
0.203
STU-CHA-83dacf15-1
0.203
MAT-POS-916a2c5a-1
0.203
MAK-UNK-10799360-5
0.203