Molecular Properties | |
SMILES: | O=C(CN1C=C(CC(=O)Nc2cncc3cnccc23)C=CC1)Nc1cccnc1 |
MW: | 400.16 |
Fraction sp3: | 0.14 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 100.11 |
cLogP: | 2.75 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-bb423b95-1
0.421
VLA-UNK-82501c2c-1
0.411
MAK-UNK-a7b37c5e-2
0.355
MAR-TRE-67513f76-73
0.354
MAR-TRE-2fd8122f-37
0.354
MAR-TRE-b77b7921-91
0.354
DAR-DIA-842b4336-11
0.344
MAR-TRE-9c797165-94
0.340
BEN-DND-61647d40-15
0.337
DAR-DIA-23aa0b97-16
0.333
MAR-TRE-2fd8122f-43
0.333
SAD-SAT-24589cd1-4
0.333
KEI-TRE-d5e2018a-37
0.333
MAR-TRE-2fd8122f-91
0.333
MAR-TRE-4b834d9a-45
0.333
MAK-UNK-c749d764-13
0.333
KEI-TRE-d5e2018a-6
0.330
MAR-TRE-7f7bb9f0-84
0.330
MAR-TRE-2fd8122f-9
0.330
MAR-TRE-d0525fbf-64
0.330
MAR-TRE-67513f76-13
0.330
NAU-LAT-64f4b287-10
0.330
MAR-TRE-2fd8122f-78
0.330
DUN-NEW-f8ce3686-4
0.327
PET-UNK-b78139fa-9
0.327
MAR-TRE-2fd8122f-54
0.327
ALE-HEI-f28a35b5-14
0.326
MAR-TRE-67513f76-81
0.325
MAR-TRE-2fd8122f-30
0.324
MAR-TRE-4b834d9a-63
0.324
MAR-TRE-9c797165-14
0.324
SAN-PRS-52b81272-2
0.322
MAR-TRE-b77b7921-52
0.321
MAK-UNK-c749d764-14
0.320
MAK-UNK-a7b37c5e-1
0.319
JUL-TUD-06b2044f-45
0.319
TAM-UNI-c140e31a-12
0.318
JUL-TUD-06b2044f-51
0.318
JOH-IMS-62aeb97d-5
0.318
MAK-UNK-ca11b4f7-1
0.318
MAR-TRE-2fd8122f-99
0.317
PET-UNK-1e13ef09-5
0.316
BEN-DND-362d364a-10
0.315
TAM-UNI-c140e31a-14
0.315
MAR-TRE-7f7bb9f0-76
0.315
TAM-UNI-c140e31a-6
0.315
MAR-TRE-b77b7921-39
0.315
MAK-UNK-a7b37c5e-4
0.315
MAR-TRE-9c797165-21
0.314
BEN-DND-6de5dfa0-11
0.314
NIR-THE-d08c3b48-1
0.314
VLA-UCB-05e51b3f-1
0.314
ALP-POS-6747fa38-1
0.314
NAU-LAT-a5c7d7cb-1
0.314
MAR-TRE-4b834d9a-31
0.314
MAR-TRE-3e4e6814-80
0.314
JUL-TUD-06b2044f-84
0.314
DAR-DIA-23aa0b97-17
0.313
KAL-WAB-eb347ebe-1
0.313
BEN-DND-34fc7f90-7
0.312
MAR-TRE-2fd8122f-94
0.312
TAM-UNI-c140e31a-13
0.312
BEN-DND-362d364a-11
0.312
MAK-UNK-a7b37c5e-5
0.312
MAR-TRE-4b834d9a-96
0.311
RAL-THA-2d450e86-34
0.311
CHA-MCP-85291e1d-1
0.311
MAK-UNK-c749d764-27
0.309
MAR-TRE-7f7bb9f0-49
0.309
DAR-DIA-842b4336-10
0.309
MAR-TRE-f6f5f473-46
0.308
MAR-TRE-2fd8122f-49
0.308
PET-UNK-f4e47ebd-10
0.308
SAD-SAT-f25ee457-3
0.308
KEI-TRE-d5e2018a-45
0.308
TAM-UNI-c140e31a-3
0.308
MAR-TRE-74c6519b-58
0.308
MAT-POS-9ff17035-3
0.307
PET-UNK-2c6614b6-9
0.307
TAM-UNI-c140e31a-7
0.306
JUL-TUD-06b2044f-47
0.306
MAK-UNK-c749d764-17
0.305
SER-UNI-985a0e14-1
0.305
MAR-TRE-9c797165-60
0.305
KEI-TRE-d5e2018a-74
0.305
MAT-POS-f7918075-5
0.305
MAR-TRE-b77b7921-80
0.305
MAR-TRE-2fd8122f-35
0.304
BEN-DND-34fc7f90-4
0.304
MAR-TRE-2fd8122f-63
0.304
ALP-UNI-8d415491-3
0.304
MAR-TRE-3e4e6814-27
0.304
DAR-DIA-842b4336-13
0.302
EDG-MED-0da5ad92-2
0.302
DAR-DIA-842b4336-12
0.302
ALE-HEI-f28a35b5-5
0.302
KEI-TRE-d5e2018a-77
0.302
MAR-TRE-67513f76-55
0.302
BEN-DND-61647d40-5
0.302
MAR-TRE-74c6519b-42
0.302