Molecular Properties | |
SMILES: | C#C[C@]1(F)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@@](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c2cc3c(N)cccc3o2)[C@H]1C#N |
MW: | 731.06 |
Fraction sp3: | 0.17 |
HBA: | 11 |
HBD: | 5 |
Rotatable Bonds: | 10 |
TPSA: | 236.93 |
cLogP: | 5.89 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
gte_2_free_phos
aniline
phosphor
triple bond
Acid anhydrides and analogues
Phosphoric anhydrides
aniline
alkyl esters of S or P
S/PO3 groups
di/triphosphate
Phosphoric acid
Phosphoric ester
analine
triple_bond
ASH-IND-65ab4b99-14
0.563
ASH-IND-65ab4b99-9
0.507
ASH-IND-65ab4b99-11
0.500
ASH-IND-65ab4b99-1
0.485
ASH-IND-65ab4b99-16
0.464
ASH-IND-65ab4b99-8
0.432
ASH-IND-65ab4b99-2
0.429
ASH-IND-65ab4b99-7
0.422
ASH-IND-65ab4b99-12
0.335
ASH-IND-65ab4b99-6
0.324
ASH-IND-65ab4b99-5
0.319
ASH-IND-65ab4b99-3
0.314
ASH-IND-65ab4b99-15
0.292
ASH-IND-65ab4b99-13
0.280
ASH-IND-65ab4b99-4
0.218
LYN-UNI-0d9431a4-5
0.207
ALP-POS-c0c213c9-8
0.189
MAT-POS-b5746674-118
0.180
MAN-UBA-b9580c3f-1
0.179
MAT-POS-932d1078-6
0.179
VIK-UNK-2b2cc3cc-1
0.179
UNK-CYC-68f84b31-6
0.177
LUK-THE-533040b5-1
0.177
LUK-UNK-3fbaf2c5-1
0.175
MAT-POS-ea426761-17
0.175
DRA-CSI-3ab97369-8
0.174
MAT-POS-b5746674-73
0.173
KOV-VNK-5e1a909f-20
0.173
DRA-CSI-0a78d9ba-1
0.173
EDJ-MED-ee81482e-4
0.172
KOV-VNK-5e1a909f-23
0.172
MAR-TRE-dab8f6ea-5
0.171
KOV-VNK-5e1a909f-22
0.171
ALP-UNI-dbbfd3db-8
0.170
KAD-UNI-877d7bed-17
0.170
LUK-UNK-e7d6e252-1
0.169
RAJ-NOV-842d5654-2
0.169
DAV-IMP-59dd6621-2
0.169
UNK-CYC-68f84b31-52
0.169
DAR-DIA-3e9bbd81-13
0.169
SID-ELM-433ea7f3-4
0.169
MAR-TRE-dab8f6ea-46
0.168
DRA-CSI-7ec17797-1
0.167
LYN-UNI-7bb260d6-5
0.167
LYN-UNI-7bb260d6-7
0.167
ERI-UCB-ce40166b-10
0.166
EDJ-MED-ee07cf00-9
0.165
DRA-CSI-3ab97369-1
0.165
UNK-CYC-68f84b31-3
0.165
DRA-CSI-3ab97369-9
0.165
HOL-KAN-13beedf0-1
0.164
JOH-UNI-522b0723-7
0.163
DAR-DIA-53551c05-2
0.163
MAK-UNK-bae89c02-1
0.163
DRA-CSI-0a78d9ba-12
0.163
KOV-VNK-5e1a909f-25
0.163
UNK-CYC-68f84b31-59
0.162
MAR-TRE-c317dd82-45
0.162
RED-RED-10c9212c-17
0.162
KOV-VNK-5e1a909f-21
0.162
MAR-TRE-1c920f6f-73
0.162
MAR-TRE-04c86cea-14
0.161
ERI-UCB-ce40166b-9
0.161
LON-WEI-5e7d1b3e-2
0.161
LON-WEI-4d77710c-2
0.161
KAD-UNI-877d7bed-15
0.161
MAR-TRE-1c920f6f-77
0.161
DRA-CSI-0a78d9ba-5
0.161
DRA-CSI-7ec17797-14
0.161
LUO-POS-d1147590-1
0.160
MED-COV-4280ac29-17
0.160
UNK-CYC-68f84b31-26
0.160
KOV-VNK-5e1a909f-31
0.160
KOV-VNK-5e1a909f-51
0.160
MAR-TRE-04c86cea-54
0.160
MAR-TRE-0fda4e82-86
0.159
AAR-UNI-c25c2f1e-77
0.159
KOV-VNK-5e1a909f-37
0.159
KAD-UNI-877d7bed-13
0.158
KOV-VNK-5e1a909f-13
0.158
DRA-CSI-0a78d9ba-2
0.158
DAV-CRI-f9b12666-1
0.157
MAR-TRE-4b834d9a-36
0.157
UNK-CYC-68f84b31-55
0.157
UNK-CYC-68f84b31-79
0.157
JOH-UNI-522b0723-13
0.157
ALP-POS-c0c213c9-5
0.157
ED_-GRI-5b13fbe2-55
0.156
EDJ-MED-40e596c8-2
0.156
UNK-UNK-2ede4078-44
0.156
RAI-NOV-a7d52b4a-5
0.156
VLA-UNK-c3e99b7a-8
0.156
UNK-CYC-68f84b31-28
0.156
UNK-CYC-68f84b31-24
0.156
LYN-UNI-7bb260d6-3
0.156
DRA-CSI-3ab97369-4
0.155
PET-UNK-757f8bc8-10
0.155
ALP-POS-ecbed2ba-13
0.155
JAR-IMP-ed466bb3-17
0.155
DRA-CSI-0a78d9ba-4
0.155