Molecular Properties | |
SMILES: | CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1 |
MW: | 377.12 |
Fraction sp3: | 0.11 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 127.87 |
cLogP: | 2.51 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-7921959066 |
MolPort: | MolPort-000-682-199 |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
ALE-HEI-f28a35b5-9
KEI-TRE-d5e2018a-20
0.583
KEI-TRE-d5e2018a-72
0.571
KEI-TRE-d5e2018a-57
0.500
KEI-TRE-d5e2018a-12
0.485
KEI-TRE-d5e2018a-48
0.405
KEI-TRE-d5e2018a-8
0.394
KEI-TRE-d5e2018a-90
0.391
KEI-TRE-d5e2018a-3
0.387
KEI-TRE-d5e2018a-5
0.325
EMI-TUK-a58865cc-2
0.317
KEI-TRE-d5e2018a-14
0.317
KEI-TRE-d5e2018a-45
0.317
KEI-TRE-d5e2018a-60
0.313
KEI-TRE-d5e2018a-4
0.302
MAK-UNK-ca11b4f7-3
0.301
KEI-TRE-d5e2018a-2
0.300
MAR-TRE-c317dd82-59
0.298
MAR-TRE-2fd8122f-82
0.298
MED-UNK-e6e8ef8a-7
0.298
MED-UNK-e6e8ef8a-1
0.298
KEI-TRE-d5e2018a-44
0.297
MAR-TRE-2fd8122f-27
0.297
CHR-SOS-7098f804-11
0.295
MAR-TRE-2fd8122f-73
0.294
MAR-TRE-2fd8122f-41
0.293
MAR-TRE-f6f5f473-46
0.292
DAR-DIA-842b4336-9
0.292
MAR-TRE-2fd8122f-5
0.291
MAR-TRE-74c6519b-66
0.291
CHR-SOS-7098f804-12
0.290
ALE-HEI-f28a35b5-8
0.290
CHR-SOS-7098f804-14
0.290
DAR-DIA-842b4336-6
0.289
SAD-SAT-689b7d5a-9
0.289
MAR-TRE-2fd8122f-58
0.287
MAR-TRE-2fd8122f-24
0.287
MAK-UNK-ca11b4f7-2
0.286
SAD-SAT-24589cd1-4
0.286
CHR-SOS-7098f804-15
0.286
ANT-DIA-3c79be55-4
0.286
MAR-TRE-7f7bb9f0-12
0.284
MAR-TRE-67513f76-20
0.284
DAR-DIA-842b4336-7
0.284
MED-UNK-e6e8ef8a-6
0.284
BAR-COM-21d20d65-5
0.283
MAR-TRE-2fd8122f-65
0.283
LON-WEI-120e5cf5-11
0.283
DAR-DIA-842b4336-2
0.283
JOH-IMS-62aeb97d-5
0.282
KEI-TRE-d5e2018a-13
0.282
MAR-TRE-2fd8122f-84
0.282
CHR-SOS-f7373dd1-6
0.282
JAN-GHE-4287bd1a-9
0.281
MAR-TRE-2fd8122f-55
0.281
MAR-TRE-2fd8122f-21
0.280
MAR-TRE-3e4e6814-34
0.279
KEI-TRE-d5e2018a-32
0.279
MAK-UNK-c749d764-27
0.278
MAR-TRE-7f7bb9f0-74
0.278
MAR-TRE-4b834d9a-71
0.278
MAR-TRE-7f7bb9f0-8
0.278
KEI-TRE-d5e2018a-86
0.278
MAR-TRE-2fd8122f-22
0.278
MAR-TRE-4b834d9a-43
0.278
KEI-TRE-d5e2018a-58
0.278
MAK-UNK-009ebe36-3
0.278
JOR-UNI-61e7b1d5-13
0.277
MAR-TRE-f6f5f473-84
0.277
ADA-UNI-f8e79267-6
0.277
JOR-UNI-61e7b1d5-1
0.276
MAR-TRE-7f7bb9f0-33
0.276
MAK-UNK-d1e89583-6
0.276
MAR-TRE-2fd8122f-81
0.276
KEI-TRE-d5e2018a-91
0.275
KEI-TRE-d5e2018a-100
0.275
SAD-SAT-135344c3-5
0.275
MAK-UNK-30aad1f1-7
0.275
MAR-TRE-2fd8122f-19
0.275
KEI-TRE-d5e2018a-99
0.275
ANT-DIA-3c79be55-5
0.275
MAR-TRE-67513f76-32
0.275
KEI-TRE-d5e2018a-98
0.274
KEI-TRE-d5e2018a-53
0.274
MAR-TRE-d0525fbf-55
0.274
MAR-TRE-67513f76-81
0.274
ALE-HEI-f28a35b5-4
0.274
JOH-IMS-62aeb97d-3
0.274
MAR-TRE-b77b7921-53
0.274
KEI-TRE-d5e2018a-77
0.274
MAR-TRE-2fd8122f-34
0.274
MAR-TRE-67513f76-92
0.274
STE-LAU-aafa5dff-1
0.274
JOR-UNI-61e7b1d5-6
0.273
FRA-FAC-9ed5a63a-4
0.273
MAR-TRE-3e4e6814-92
0.273
MAR-TRE-2fd8122f-30
0.273
MAR-TRE-04c86cea-87
0.272
MAK-UNK-51bb34f9-3
0.272
MAR-TRE-2fd8122f-95
0.272
MAR-TRE-b77b7921-91
0.272