Molecular Properties | |
SMILES: | CN(C)C(=O)c1ccc2cc([C@]3(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c4cc5ccccc5[nH]4)[C@@](F)(C#N)[C@@H]3C#N)[nH]c2c1 |
MW: | 711.07 |
Fraction sp3: | 0.27 |
HBA: | 10 |
HBD: | 6 |
Rotatable Bonds: | 10 |
TPSA: | 268.52 |
cLogP: | 4.03 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
gte_2_free_phos
phosphor
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
ASH-IND-65ab4b99-6
0.561
ASH-IND-65ab4b99-5
0.375
ASH-IND-65ab4b99-11
0.340
ASH-IND-65ab4b99-12
0.331
ASH-IND-65ab4b99-3
0.318
ASH-IND-65ab4b99-10
0.292
ASH-IND-65ab4b99-14
0.281
ASH-IND-65ab4b99-16
0.241
GAB-REV-70cc3ca5-7
0.238
ASH-IND-65ab4b99-7
0.238
ASH-IND-65ab4b99-1
0.236
ASH-IND-65ab4b99-8
0.226
ASH-IND-65ab4b99-2
0.224
ASH-IND-65ab4b99-4
0.224
KAD-UNI-877d7bed-17
0.217
ASH-IND-65ab4b99-9
0.217
AAR-UNI-c25c2f1e-28
0.216
ASH-IND-65ab4b99-13
0.212
EDJ-MED-378a25ea-8
0.209
AAR-UNI-c25c2f1e-37
0.206
EDJ-MED-378a25ea-7
0.204
MAT-POS-90fd5f68-21
0.203
MAT-POS-90fd5f68-3
0.203
KAD-UNI-877d7bed-15
0.200
ROD-LAS-d5538ff9-5
0.200
MAT-POS-590ac91e-46
0.197
PET-UNK-2337ec19-1
0.196
PET-UNK-2337ec19-3
0.196
KAD-UNI-877d7bed-5
0.194
BEN-BAS-eabb9599-1
0.191
MAT-POS-590ac91e-47
0.190
KAD-UNI-877d7bed-13
0.189
ALP-POS-bea7b391-3
0.188
PET-UNK-6da3dcd8-5
0.186
MAT-POS-590ac91e-34
0.186
COM-UCB-8c7d23dc-12
0.186
EDJ-MED-ee07cf00-5
0.185
DAR-DIA-1a77c53a-20
0.184
MAT-UCB-70f7c0f7-2
0.184
ED_-GRI-5b13fbe2-50
0.184
EDJ-MED-bbe8e3da-4
0.184
ERI-UCB-a0b0dbcb-5
0.184
NAU-LAT-0543f7f2-10
0.184
AAR-UNI-c25c2f1e-57
0.183
AAR-UNI-c25c2f1e-83
0.183
EDJ-MED-cf4b0d25-5
0.183
PET-UNK-9b053684-2
0.183
PET-UNK-9b053684-5
0.183
MAT-UCB-70f7c0f7-1
0.182
VIK-UNK-2b2cc3cc-1
0.182
MAT-POS-932d1078-6
0.182
ERI-UCB-a0b0dbcb-8
0.182
MAK-UNK-1bb0b7ee-14
0.182
MAT-POS-590ac91e-53
0.181
DAR-DIA-1a77c53a-22
0.180
DAR-DIA-23e5a6a0-6
0.180
PET-UNK-0cc03aae-4
0.180
UNK-UNK-2ede4078-55
0.180
ED_-GRI-5b13fbe2-55
0.180
ALP-UNI-dbbfd3db-14
0.180
EDJ-MED-edeb0d3a-3
0.179
MAT-POS-590ac91e-33
0.179
KAD-UNI-b13decd3-11
0.179
DAR-DIA-23e5a6a0-9
0.179
EDJ-MED-c3ea9889-5
0.179
DAR-DIA-0d514e7d-7
0.179
OLE-CAR-5b17bec5-3
0.178
LUK-UNK-3fbaf2c5-1
0.178
EDJ-MED-ede277f6-6
0.178
ALP-POS-fe871b40-3
0.178
ALP-POS-75715966-3
0.177
MAT-POS-13080fc6-3
0.177
EDJ-MED-968bafd9-2
0.177
KAD-UNI-877d7bed-8
0.177
LAU-MED-88a3970a-9
0.176
LAU-MED-88a3970a-10
0.176
DAR-DIA-1a77c53a-18
0.176
DAR-DIA-0d514e7d-13
0.176
ED_-GRI-5b13fbe2-58
0.176
PET-UNK-6da3dcd8-7
0.176
HAR-NEW-e34cb1ae-3
0.176
DAR-DIA-23e5a6a0-8
0.176
UNK-CYC-68f84b31-61
0.176
ED_-GRI-5b13fbe2-62
0.176
VLA-UNK-9a7dc93f-4
0.176
VLA-UCB-34f3ed0c-1
0.175
VLA-UNK-8e76d113-4
0.175
EDJ-MED-93390d0c-3
0.175
ALP-POS-ddb41b15-8
0.175
ALP-POS-c56c1477-2
0.175
JAG-UCB-706446eb-1
0.175
THO-SYG-cc9e9a11-4
0.175
NIM-UNI-bb9030bf-7
0.175
EDJ-MED-6af13d92-2
0.175
PET-UNK-6da3dcd8-15
0.175
EDG-MED-4c68219f-13
0.175
ALP-POS-fe871b40-1
0.174
RAL-THA-05e671eb-20
0.174
MAT-POS-590ac91e-50
0.174
MAT-POS-7ddaf7de-2
0.174