Molecular Properties | |
SMILES: | COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1 |
MW: | 579.407 |
Fraction sp3: | 0.22 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 127.81 |
cLogP: | 5.665 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
nitro group
Oxygen-nitrogen single bond
Filter9_metal
aromatic NO2
aryl bromide
Dye 16 (1)
DRA-CSI-7ec17797-15
0.796
DRA-CSI-0a78d9ba-7
0.743
DRA-CSI-7ec17797-13
0.738
DRA-CSI-3ab97369-5
0.729
DRA-CSI-7ec17797-17
0.682
DRA-CSI-0a78d9ba-6
0.642
DRA-CSI-3ab97369-6
0.640
DRA-CSI-0a78d9ba-9
0.636
DRA-CSI-0a78d9ba-5
0.627
DRA-CSI-0a78d9ba-11
0.617
DRA-CSI-3ab97369-7
0.616
DRA-CSI-0a78d9ba-12
0.614
DRA-CSI-0a78d9ba-10
0.611
DRA-CSI-3ab97369-4
0.609
DRA-CSI-0a78d9ba-8
0.600
DRA-CSI-7ec17797-14
0.584
DRA-CSI-7ec17797-2
0.575
DRA-CSI-7ec17797-1
0.573
DRA-CSI-7ec17797-12
0.570
DRA-CSI-0a78d9ba-3
0.548
DRA-CSI-3ab97369-3
0.530
DRA-CSI-0a78d9ba-2
0.471
DRA-CSI-3ab97369-2
0.465
DRA-CSI-0a78d9ba-1
0.450
DRA-CSI-7ec17797-19
0.446
DRA-CSI-0a78d9ba-4
0.435
DRA-CSI-3ab97369-1
0.434
DRA-CSI-7ec17797-9
0.371
DRA-CSI-0a78d9ba-15
0.316
DRA-CSI-7ec17797-7
0.307
DRA-CSI-7ec17797-6
0.302
LON-WEI-120e5cf5-19
0.287
DRA-CSI-3ab97369-13
0.282
DRA-CSI-13f611db-1
0.282
AAR-POS-5507155c-2
0.274
LON-WEI-120e5cf5-1
0.274
AAR-POS-f650c5f2-4
0.274
LON-WEI-120e5cf5-17
0.274
DRA-CSI-3ab97369-9
0.273
LON-WEI-120e5cf5-3
0.270
LON-WEI-120e5cf5-10
0.268
DRA-CSI-3ab97369-8
0.267
DRA-CSI-7ec17797-10
0.267
AAR-POS-fca48359-4
0.266
DRA-CSI-47e38074-13
0.261
DRA-CSI-7ec17797-3
0.260
DRA-CSI-0a78d9ba-16
0.257
GIA-UNK-595fac82-3
0.250
RED-RED-10c9212c-1
0.248
LON-WEI-120e5cf5-2
0.244
UNK-UNK-2ede4078-100
0.241
LON-WEI-120e5cf5-9
0.240
LON-WEI-120e5cf5-11
0.239
LON-WEI-120e5cf5-20
0.239
GIA-UNK-995df016-16
0.239
MAK-UNK-c97f7c8f-2
0.237
GIA-UNK-5ec6c2b8-1
0.236
MAR-TRE-8190bb11-77
0.235
BEN-DND-031a96cc-3
0.232
LON-WEI-120e5cf5-14
0.232
MAR-TRE-7f7bb9f0-21
0.232
ASH-SAT-43770c7d-7
0.232
KEI-TRE-d5e2018a-73
0.231
LON-WEI-120e5cf5-16
0.231
MAR-TRE-fd17a9b8-2
0.231
GIA-UNK-595fac82-2
0.230
LON-WEI-120e5cf5-15
0.230
MAR-TRE-6a44bbf2-86
0.230
GIA-UNK-995df016-10
0.230
DRA-CSI-0a78d9ba-13
0.230
KEI-TRE-d5e2018a-38
0.229
RAL-THA-05e671eb-14
0.228
LON-WEI-120e5cf5-6
0.228
LON-WEI-120e5cf5-4
0.228
JAG-SYN-9c2cd0bd-7
0.226
LON-WEI-1908424e-11
0.226
LON-WEI-120e5cf5-13
0.225
MAR-TRE-74c6519b-66
0.225
JUL-TUD-06b2044f-58
0.223
JAG-SYN-9c2cd0bd-4
0.221
DRV-DNY-5c7d8ee8-8
0.220
MAK-UNK-c97f7c8f-1
0.220
KEI-TRE-d5e2018a-49
0.220
LON-WEI-120e5cf5-7
0.220
DRA-CSI-47e38074-6
0.220
JAG-SYN-9c2cd0bd-3
0.219
MAR-TRE-fd17a9b8-97
0.219
DRA-CSI-3ab97369-11
0.219
LUI-IND-a1be81af-3
0.218
JUL-TUD-06b2044f-105
0.218
DAN-MCD-0c04f563-1
0.216
JAG-SYN-9c2cd0bd-8
0.216
MAR-TRE-fd17a9b8-36
0.215
SAD-SAT-9a6c5cf3-5
0.214
NIM-UNI-534877e5-2
0.214
BEN-DND-031a96cc-1
0.214
DRA-CSI-3ab97369-10
0.213
LON-WEI-120e5cf5-21
0.213
MAR-TRE-a9136c7b-99
0.213
MAK-UNK-69bf97dd-4
0.212