Molecular Properties | |
SMILES: | C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c2cc3ccccc3[nH]2)[C@@](F)(C#N)[C@@H]1C#N |
MW: | 548.99 |
Fraction sp3: | 0.29 |
HBA: | 9 |
HBD: | 5 |
Rotatable Bonds: | 8 |
TPSA: | 232.42 |
cLogP: | 2.33 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
gte_2_free_phos
phosphor
triple bond
Acid anhydrides and analogues
Phosphoric anhydrides
alkyl esters of S or P
S/PO3 groups
too many cyano Groups (>1)
di/triphosphate
Phosphoric acid
Phosphoric ester
triple_bond
ASH-IND-65ab4b99-5
0.625
ASH-IND-65ab4b99-15
0.561
ASH-IND-65ab4b99-3
0.495
ASH-IND-65ab4b99-14
0.415
ASH-IND-65ab4b99-10
0.324
ASH-IND-65ab4b99-12
0.322
ASH-IND-65ab4b99-16
0.291
ASH-IND-65ab4b99-11
0.277
ASH-IND-65ab4b99-7
0.276
ASH-IND-65ab4b99-1
0.273
ASH-IND-65ab4b99-9
0.270
ASH-IND-65ab4b99-2
0.260
ASH-IND-65ab4b99-8
0.252
ASH-IND-65ab4b99-13
0.241
ASH-IND-65ab4b99-4
0.240
GAB-REV-70cc3ca5-7
0.216
AAR-UNI-c25c2f1e-37
0.210
JAR-KUA-672ec752-12
0.207
KAD-UNI-877d7bed-17
0.205
BEN-BAS-eabb9599-1
0.203
AAR-UNI-c25c2f1e-28
0.202
KAD-UNI-877d7bed-15
0.194
WIL-UNI-d4749f31-38
0.193
MAT-UCB-70f7c0f7-1
0.192
MAT-POS-932d1078-6
0.191
VIK-UNK-2b2cc3cc-1
0.191
OLE-CAR-5b17bec5-3
0.189
MAR-TRE-0fda4e82-3
0.188
MAK-UNK-1bb0b7ee-12
0.186
LUK-UNK-3fbaf2c5-1
0.186
ALP-UNI-ed5cdfd2-3
0.185
JAR-KUA-672ec752-8
0.184
ERI-UCB-ce40166b-11
0.184
UNK-UNK-2ede4078-20
0.183
RYA-MOD-343ecd80-3
0.183
MAR-TRE-f6f5f473-87
0.182
ERI-UCB-ce40166b-15
0.182
NAU-LAT-64f4b287-7
0.180
GAB-REV-4a4e2ff3-15
0.180
MAR-TRE-0fda4e82-92
0.179
ALP-UNI-ed5cdfd2-2
0.179
NAU-LAT-356bd3c2-7
0.178
MAR-TRE-1c920f6f-65
0.178
COM-UCB-8c7d23dc-12
0.177
ALP-POS-a30bcdb4-1
0.177
ERI-UCB-ce40166b-3
0.177
MAT-UCB-70f7c0f7-2
0.176
MAR-TRE-423310b6-52
0.176
DAV-SYG-f22c749d-1
0.176
EDJ-MED-bbe8e3da-4
0.176
JOH-UNI-6fc75a7c-2
0.175
MAR-TRE-14ce9fd6-38
0.175
LEE-CAM-7ab9b158-2
0.175
NIM-UNI-bb9030bf-7
0.175
DAV-SYG-f22c749d-6
0.174
MAR-TRE-a3327163-3
0.174
MAK-UNK-1bb0b7ee-14
0.174
DAR-DIA-8e329c92-9
0.174
DAV-SYG-f22c749d-11
0.173
PET-UNK-407a74a5-3
0.173
MAT-POS-9ff17035-2
0.173
MAR-TRE-1c920f6f-77
0.172
JOH-UNI-0304dea8-2
0.172
LUK-UNK-e7d6e252-1
0.172
DAV-SYG-f22c749d-12
0.172
DAV-SYG-f22c749d-2
0.172
ERI-UCB-a0b0dbcb-10
0.172
MAT-POS-590ac91e-41
0.172
MAR-TRE-0fda4e82-70
0.172
IAN-BAS-8ad3d156-1
0.172
ERI-UCB-ce40166b-7
0.172
BRU-UNI-248b30bc-4
0.171
DAR-DIA-53551c05-22
0.171
DAV-SYG-f22c749d-9
0.171
SAD-SAT-24589cd1-10
0.171
DAR-DIA-1a77c53a-9
0.170
DAR-DIA-1a77c53a-10
0.170
DAR-DIA-1a77c53a-11
0.170
EDJ-MED-fcba3f31-10
0.170
VLA-UNK-e334495f-1
0.170
VLA-UNK-61877630-7
0.170
MAR-TRE-1c920f6f-92
0.170
MAR-TRE-4b834d9a-69
0.169
MAR-TRE-04c86cea-54
0.169
ALP-POS-ecbed2ba-15
0.169
DAV-SYG-f22c749d-5
0.169
DAR-DIA-8e329c92-10
0.168
PET-UNK-5ddd54c7-1
0.168
MAT-POS-b5746674-73
0.168
PET-UNK-194f9da3-2
0.168
DAR-DIA-1a77c53a-20
0.168
ERI-UCB-ce40166b-10
0.168
ERI-UCB-ce40166b-19
0.168
EDJ-MED-4138fde9-7
0.168
MAT-POS-590ac91e-62
0.167
COM-UCB-8c7d23dc-1
0.167
DAR-DIA-0cde14eb-59
0.167
ALP-UNI-ed5cdfd2-6
0.167
ERI-UCB-a0b0dbcb-5
0.167
ALP-POS-ddb41b15-8
0.167