Molecular Properties | |
SMILES: | Cc1ccn(CCNC(=O)C(=O)Nc2cnccc2O)n1 |
MW: | 289.12 |
Fraction sp3: | 0.23 |
HBA: | 6 |
HBD: | 3 |
Rotatable Bonds: | 4 |
TPSA: | 109.14 |
cLogP: | 0.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2549521505 |
MolPort: | MolPort-008-341-969 |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Oxalyl
MAR-TRE-74c6519b-57
0.354
ALP-POS-95b75b4d-6
0.338
BEN-DND-93268d01-15
0.333
MAR-TRE-7f7bb9f0-91
0.313
MAR-TRE-f6f5f473-51
0.303
ALE-HEI-f28a35b5-13
0.299
MAK-UNK-6ca90168-26
0.288
ERI-UCB-5b47150d-4
0.286
AAR-POS-d2a4d1df-3
0.275
MAK-UNK-6435e6c2-8
0.275
SCO-VAN-260d9628-1
0.275
ALE-HEI-f28a35b5-17
0.275
ALE-HEI-f28a35b5-11
0.274
GAB-REV-70cc3ca5-2
0.268
BEN-DND-22e6b372-4
0.267
MAT-POS-590ac91e-11
0.266
BEN-DND-09b88bf4-5
0.265
BEN-DND-93268d01-11
0.265
BEN-DND-93268d01-9
0.265
PET-SGC-2e937068-1
0.264
BEN-DND-22e6b372-3
0.261
ASH-SAT-43770c7d-9
0.260
MAT-POS-590ac91e-8
0.259
BAR-COM-0f94fc3d-41
0.258
MAK-UNK-6ca90168-27
0.257
MAK-UNK-6ca90168-24
0.256
BEN-DND-22e6b372-2
0.256
BAR-COM-0f94fc3d-18
0.255
MAK-UNK-372b0df5-1
0.255
ERI-UCB-5b47150d-6
0.253
BEN-DND-6de5dfa0-6
0.253
BEN-DND-6de5dfa0-3
0.250
NAU-LAT-3f5f3993-5
0.250
BEN-DND-09b88bf4-3
0.250
BEN-DND-6de5dfa0-5
0.250
JOH-IMS-d6628593-1
0.250
MIH-UNI-6b9ca91a-1
0.250
MAR-TRE-9c797165-26
0.250
GAB-REV-70cc3ca5-13
0.250
TRY-UNI-714a760b-10
0.250
EDG-MED-0da5ad92-4
0.250
ALE-HEI-f28a35b5-6
0.250
SIM-DEM-163f01e0-1
0.250
ALE-HEI-f28a35b5-12
0.250
BEN-DND-6de5dfa0-13
0.247
BEN-DND-93268d01-12
0.247
DAR-DIA-0cde14eb-62
0.247
RAL-THA-6b94ceba-13
0.247
NIR-THE-b7e8e081-1
0.247
MAT-POS-590ac91e-25
0.247
EDJ-MED-c9f55a56-1
0.247
MAK-UNK-129dcd6f-6
0.247
BEN-DND-93268d01-10
0.247
MAT-POS-590ac91e-16
0.247
MAT-POS-5d20d11c-1
0.247
JOH-IMS-d6628593-3
0.247
BAR-COM-0f94fc3d-60
0.245
RAL-THA-6b94ceba-5
0.245
PET-SGC-c429dc17-1
0.245
CES-WAB-18e74d70-1
0.245
BEN-DND-6de5dfa0-16
0.244
NIR-THE-b7e8e081-2
0.244
ALP-POS-f13221e1-4
0.244
TRY-UNI-714a760b-16
0.244
BEN-DND-93268d01-8
0.244
MAT-POS-590ac91e-15
0.244
BEN-DND-6de5dfa0-10
0.244
EDJ-MED-3c65e9ce-1
0.244
JAN-GHE-83b26c96-11
0.244
TRY-UNI-714a760b-5
0.244
ERI-UCB-5b47150d-1
0.244
MAT-POS-590ac91e-1
0.244
MAT-POS-590ac91e-2
0.244
MAK-UNK-f2409524-23
0.243
BEN-DND-6de5dfa0-14
0.242
GAB-REV-70cc3ca5-20
0.241
BEN-DND-93268d01-14
0.241
EDJ-MED-3c65e9ce-4
0.241
TRY-UNI-714a760b-6
0.241
ALP-POS-95b75b4d-2
0.241
EDJ-MED-e58735b6-2
0.241
MAT-POS-590ac91e-6
0.241
MAT-POS-590ac91e-19
0.241
PET-SGC-6e7c5dc0-1
0.241
MAK-UNK-6ca90168-29
0.241
CHA-KIN-f512e507-1
0.240
RIT-AID-b8bd8251-1
0.240
DAR-DIA-0cde14eb-66
0.239
GAB-REV-70cc3ca5-3
0.239
JAN-GHE-83b26c96-12
0.239
BEN-DND-93268d01-4
0.239
EDG-MED-0da5ad92-3
0.239
ALE-HEI-f28a35b5-2
0.238
MAT-POS-590ac91e-7
0.238
MAT-POS-590ac91e-9
0.238
TRY-UNI-714a760b-11
0.238
ALE-HEI-f28a35b5-7
0.238
MAT-POS-590ac91e-5
0.238
DAR-DIA-0cde14eb-16
0.238
NAU-LAT-0543f7f2-1
0.238