Molecular Properties | |
SMILES: | O=C(Nc1ccncn1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1 |
MW: | 465.583 |
Fraction sp3: | 0.39 |
HBA: | 6 |
HBD: | 5 |
Rotatable Bonds: | 7 |
TPSA: | 131.61 |
cLogP: | 4.2653 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
SAL-INS-cba98abe-1
0.714
SAL-INS-cba98abe-4
0.660
SAL-INS-3161d1be-3
0.639
SAL-INS-cba98abe-5
0.527
SAL-INS-cba98abe-3
0.444
SAL-INS-3161d1be-2
0.411
SAL-INS-cba98abe-8
0.342
SAL-INS-cba98abe-9
0.322
SAL-INS-3161d1be-4
0.315
SAL-INS-cba98abe-2
0.262
SAL-INS-cba98abe-6
0.244
BAR-COM-21d20d65-5
0.235
BAR-COM-21d20d65-2
0.231
MED-UNK-e6e8ef8a-3
0.229
EDG-MED-90036822-82
0.224
SAL-INS-cba98abe-7
0.224
TRY-UNI-bbd40bb4-3
0.220
JOR-UNI-2fc98d0b-13
0.219
RAL-THA-8416115c-5
0.218
BEN-DND-362d364a-11
0.218
BAR-COM-21d20d65-4
0.217
WIL-UNI-5578df48-30
0.216
WIL-UNI-5578df48-29
0.216
JOR-UNI-61e7b1d5-24
0.212
MAR-TRE-8190bb11-6
0.212
SAM-UNK-2684b532-8
0.211
BAR-COM-4e090d3a-17
0.211
MED-UNK-28939ac5-5
0.210
MIH-UNI-6b9ca91a-2
0.210
MAT-POS-590ac91e-5
0.209
JOR-UNI-61e7b1d5-25
0.209
MAR-TRE-3e4e6814-49
0.208
MAR-TRE-b77b7921-71
0.208
TRY-UNI-bbd40bb4-4
0.208
HAR-NEW-ca1d46ce-2
0.208
RAL-THA-6b94ceba-1
0.208
DAR-DIA-03336633-3
0.207
FRA-FAC-9ed5a63a-2
0.207
MED-UNK-e6e8ef8a-2
0.207
JOR-UNI-2fc98d0b-8
0.207
WIL-UNI-5578df48-24
0.207
DUN-NEW-f8ce3686-16
0.206
JOR-UNI-2fc98d0b-15
0.206
BAR-COM-5694a99d-1
0.205
DAR-DIA-23aa0b97-14
0.204
JOR-UNI-2fc98d0b-7
0.204
JAN-GHE-83b26c96-19
0.204
WAR-XCH-eb7b662f-7
0.204
MED-UNK-e6e8ef8a-4
0.204
BAR-COM-21d20d65-3
0.203
WIL-UNI-5578df48-23
0.203
JOR-UNI-2fc98d0b-3
0.203
GAB-UNA-73b7ed31-1
0.203
ALE-HEI-f28a35b5-8
0.202
TRY-UNI-bbd40bb4-5
0.202
TRY-UNI-9f475305-2
0.201
BAR-COM-21d20d65-7
0.200
BAR-COM-21d20d65-1
0.200
FRA-FAC-9ed5a63a-1
0.200
AAR-POS-d2a4d1df-13
0.200
ALE-HEI-f28a35b5-9
0.200
MAK-UNK-009ebe36-9
0.200
DOU-UNK-b5326f8f-18
0.200
MAR-TRE-f6f5f473-81
0.200
WIL-UNI-5578df48-25
0.200
WIL-UNI-5578df48-27
0.200
JOR-UNI-61e7b1d5-9
0.200
MAR-TRE-04c86cea-95
0.198
RAL-MED-2de63afb-4
0.198
DRA-CSI-47e38074-11
0.198
ALE-HEI-f28a35b5-7
0.198
TRY-UNI-714a760b-11
0.198
ALP-POS-a577c8a2-3
0.197
HAR-NEW-ca1d46ce-1
0.197
RAL-THA-1d44ff04-1
0.197
JOR-UNI-61e7b1d5-5
0.197
MAK-UNK-129dcd6f-2
0.197
MAR-TRE-b77b7921-53
0.197
BAR-COM-21d20d65-9
0.197
KEI-TRE-d5e2018a-77
0.197
LEO-EVO-0d2ed6fc-3
0.196
JOR-UNI-61e7b1d5-6
0.196
MAR-TRE-d0525fbf-77
0.195
WAR-XCH-bdd24732-28
0.195
ASH-UNK-40b46b30-8
0.195
MAR-TRE-dab8f6ea-14
0.195
MAR-TRE-74c6519b-91
0.195
MAK-UNK-30aad1f1-6
0.194
BEN-BAS-26f6b627-1
0.194
EDG-MED-90036822-31
0.193
EDJ-MED-487c5e9f-5
0.193
MAR-TRE-2fd8122f-81
0.193
RAL-THA-9041a04d-2
0.193
JOR-UNI-61e7b1d5-21
0.193
DAR-DIA-03336633-5
0.192
SEB-EST-28768d06-1
0.192
PET-SGC-a8a902d9-1
0.192
JOR-UNI-61e7b1d5-20
0.192
CAS-DEP-e179b1f5-1
0.192
RAL-THA-6b94ceba-9
0.192