Molecular Properties | |
SMILES: | O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1 |
MW: | 311.13 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 83.81 |
cLogP: | 2.63 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
oxime
imine
oxime
Oxygen-nitrogen single bond
Singel acyclic N-O bonds
acyclic NO not nitro
Oxime
Nitrosone_not_nitro
ANT-OPE-6e66bf84-2
0.803
RAL-MED-2de63afb-1
0.671
BAR-COM-4e090d3a-39
0.506
DAR-DIA-23aa0b97-4
0.500
RAL-MED-2de63afb-6
0.469
DAR-DIA-23aa0b97-6
0.425
RAL-MED-2de63afb-11
0.400
ERI-UCB-ce40166b-1
0.392
DAR-DIA-23aa0b97-16
0.380
EDG-MED-0da5ad92-2
0.375
RAL-MED-2de63afb-7
0.364
ERI-UCB-ce40166b-2
0.363
BEN-DND-61647d40-17
0.357
RAL-MED-2de63afb-4
0.356
RAL-MED-2de63afb-3
0.356
RAL-MED-2de63afb-13
0.352
RAL-MED-2de63afb-15
0.352
RAL-MED-2de63afb-8
0.352
RAL-MED-2de63afb-16
0.352
SAN-PRS-52b81272-2
0.351
RAL-MED-2de63afb-9
0.349
RAL-THA-901e9a10-7
0.347
BRU-LEF-c49414a7-1
0.347
ERI-UCB-ce40166b-4
0.347
SAD-SAT-24589cd1-4
0.346
NAU-LAT-64f4b287-9
0.346
BEN-DND-61647d40-18
0.345
BEN-DND-61647d40-7
0.345
ADA-UCB-b1b30a00-3
0.344
BEN-DND-61647d40-8
0.341
MAK-UNK-a7b37c5e-5
0.338
ANT-DIA-3c79be55-2
0.337
ANN-UNI-26382800-5
0.337
CHA-MCP-85291e1d-3
0.337
RAL-MED-2de63afb-2
0.333
SAD-SAT-24589cd1-2
0.333
GAB-REV-70cc3ca5-13
0.333
CHA-MCP-85291e1d-2
0.333
CHA-MCP-85291e1d-6
0.333
MAR-TRE-2fd8122f-39
0.330
CHA-MCP-85291e1d-5
0.330
MAK-UNK-c749d764-13
0.330
BAR-COM-4e090d3a-53
0.326
DAR-DIA-23aa0b97-3
0.326
DAR-DIA-842b4336-11
0.325
MAK-UNK-a7b37c5e-4
0.325
BAR-COM-4e090d3a-15
0.323
RAL-MED-2de63afb-14
0.323
DAR-DIA-23aa0b97-17
0.322
RAL-MED-2de63afb-10
0.322
BAR-COM-4e090d3a-11
0.319
CHA-MCP-85291e1d-1
0.319
RAL-MED-2de63afb-12
0.318
DAR-DIA-842b4336-10
0.317
TRY-UNI-bbd40bb4-1
0.316
ALP-POS-95b75b4d-4
0.315
SIM-SYN-a98e6a07-3
0.314
MAK-UNK-c749d764-17
0.313
EDJ-MED-49816e9b-1
0.310
MAR-TRE-2fd8122f-57
0.310
DAR-DIA-23aa0b97-18
0.309
ALP-POS-95b75b4d-10
0.309
MAR-TRE-2fd8122f-3
0.308
MAR-TRE-3e4e6814-62
0.308
WIL-UNI-5578df48-28
0.308
CHR-SOS-59746812-2
0.307
MIC-UNK-66895286-2
0.306
MAT-POS-bb423b95-4
0.304
ALP-POS-95b75b4d-5
0.304
WIL-UNI-5578df48-26
0.304
TRY-UNI-bbd40bb4-2
0.304
ALE-HEI-f28a35b5-14
0.304
CHR-SOS-59746812-6
0.303
MAK-UNK-c749d764-27
0.302
MAR-TRE-67513f76-81
0.301
BAR-COM-4e090d3a-35
0.301
MAK-UNK-c749d764-14
0.300
RAL-THA-901e9a10-1
0.300
BAR-COM-21d20d65-2
0.299
TRY-UNI-bbd40bb4-4
0.298
FRA-FAC-9ed5a63a-1
0.298
AAR-POS-d2a4d1df-13
0.298
ALE-HEI-f28a35b5-9
0.298
JOH-IMS-62aeb97d-1
0.298
MAR-TRE-74c6519b-88
0.297
TRY-UNI-69298daf-5
0.297
BAR-COM-21d20d65-7
0.296
WIL-UNI-5578df48-25
0.296
WIL-UNI-5578df48-27
0.296
MAR-TRE-d0525fbf-91
0.295
BAR-COM-21d20d65-4
0.295
MIC-SGC-657978c3-3
0.295
WIL-MOD-03b86a88-1
0.294
TRY-UNI-2eddb1ff-7
0.294
ALE-HEI-f28a35b5-5
0.294
MED-UNK-e6e8ef8a-5
0.294
MIC-SGC-657978c3-1
0.293
CHA-MCP-85291e1d-4
0.293
MAK-UNK-ca11b4f7-1
0.293
JOH-IMS-62aeb97d-5
0.293