Molecular Properties | |
SMILES: | COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21 |
MW: | 357.12 |
Fraction sp3: | 0.26 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 56.15 |
cLogP: | 3.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1515062987 |
MolPort: | MolPort-010-902-961 |
dyes5A(27)
MAR-TRE-3159af1a-27
0.699
MAR-TRE-3159af1a-3
0.686
MAR-TRE-3159af1a-94
0.675
MAR-TRE-3159af1a-38
0.663
MAR-TRE-3159af1a-98
0.646
MAR-TRE-3159af1a-34
0.640
MAR-TRE-3159af1a-30
0.620
MAR-TRE-3159af1a-68
0.611
MAR-TRE-3159af1a-64
0.588
MAR-TRE-3159af1a-55
0.583
MAR-TRE-3159af1a-12
0.562
MAR-TRE-3159af1a-15
0.551
MAR-TRE-3159af1a-46
0.495
MAR-TRE-3159af1a-4
0.490
MAR-TRE-3159af1a-100
0.478
MAR-TRE-3159af1a-13
0.478
MAR-TRE-3159af1a-73
0.473
MAR-TRE-3159af1a-14
0.473
MAR-TRE-3159af1a-5
0.464
MAR-TRE-3159af1a-85
0.455
MAR-TRE-3159af1a-47
0.455
MAR-TRE-3159af1a-18
0.454
MAR-TRE-3159af1a-49
0.448
MAR-TRE-3159af1a-59
0.441
MAR-TRE-3159af1a-97
0.440
MAR-TRE-3159af1a-22
0.426
MAR-TRE-3159af1a-96
0.394
MAR-TRE-3159af1a-53
0.370
NIM-UNI-6eebfcd4-2
0.366
NAU-LAT-e1818702-11
0.323
NIM-UNI-6eebfcd4-1
0.319
TRY-UNI-1fd04853-5
0.317
MAR-TRE-4b834d9a-10
0.313
AAR-UNI-c25c2f1e-57
0.312
NIC-BIO-3276ca7f-6
0.309
CHR-SOS-7098f804-12
0.308
CHR-SOS-7098f804-21
0.301
MAR-TRE-d0525fbf-6
0.299
CHR-SOS-7098f804-8
0.299
MAR-TRE-4b834d9a-12
0.298
MAR-TRE-f6f5f473-93
0.293
MAR-TRE-f6f5f473-42
0.292
MIC-UNK-08cd9c58-1
0.288
MAT-POS-f7918075-3
0.288
JIN-POS-6dc588a4-23
0.288
MAR-TRE-04c86cea-14
0.288
MAR-TRE-4b834d9a-22
0.284
JIN-POS-6dc588a4-2
0.284
MAR-TRE-04c86cea-54
0.283
BEN-DND-b89db3f2-4
0.282
COM-UCB-8c7d23dc-3
0.281
EDG-MED-0da5ad92-14
0.278
WIL-UNI-2e73223c-4
0.278
MAR-TRE-f6f5f473-41
0.276
MAR-TRE-b77b7921-8
0.275
MAT-POS-54c4bf04-2
0.274
ALP-POS-05819dc4-1
0.272
MAT-POS-4211dce8-1
0.272
ROM-UNK-ef52a3c9-4
0.271
AGN-NEW-c7b24fe3-5
0.270
DAR-DIA-23aa0b97-12
0.269
MAR-TRE-f6f5f473-96
0.269
PET-UNK-8df914d1-4
0.268
MAR-TRE-7f7bb9f0-39
0.267
MAR-TRE-4b834d9a-3
0.265
EDJ-MED-49816e9b-3
0.265
CHR-SOS-7098f804-2
0.265
MAR-TRE-4b834d9a-66
0.265
AAR-UNI-c25c2f1e-89
0.264
RUB-POS-1325a9ea-8
0.264
BEN-DND-1e24cf73-7
0.264
BAR-COM-ebf5acce-2
0.261
DAR-DIA-6a49afbe-1
0.260
MAR-TRE-9c797165-74
0.259
MAR-TRE-4b834d9a-2
0.259
MAR-TRE-3e4e6814-72
0.259
DUN-NEW-f8ce3686-6
0.258
AGN-NEW-c7b24fe3-4
0.257
EDJ-MED-6e43a462-2
0.257
JAG-UCB-a3ef7265-15
0.255
AGN-NEW-c7b24fe3-1
0.255
EDJ-MED-6e43a462-4
0.255
UNK-UNK-2ede4078-28
0.255
EDJ-MED-6e43a462-1
0.255
ROB-UNI-b2e39629-11
0.254
MAK-UNK-10572812-14
0.254
EDJ-MED-49816e9b-5
0.253
PET-UNK-8df914d1-5
0.252
EDJ-MED-c8e7a002-2
0.252
BEN-DND-1e24cf73-6
0.252
EDJ-MED-97c1bf5c-2
0.252
NAU-LAT-a5c7d7cb-7
0.250
EDJ-MED-97c1bf5c-1
0.250
MAT-POS-b5746674-69
0.250
JUL-TUD-06b2044f-82
0.250
MAK-UNK-6ca90168-24
0.250
MAK-UNK-37f1d6fa-6
0.250
JIN-POS-6dc588a4-18
0.250
EDJ-MED-7bb79bc5-1
0.250
DAR-DIA-bd041b9b-29
0.250