Molecular Properties | |
SMILES: | O=C(CC1C[C@@H]2CC[C@@H](C1)N2)Nc1cccnc1-n1cncn1 |
MW: | 312.17 |
Fraction sp3: | 0.5 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 84.73 |
cLogP: | 1.52 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-74c6519b-95
0.561
MAR-TRE-7f7bb9f0-96
0.549
MAR-TRE-9c797165-59
0.512
MAR-TRE-9c797165-34
0.475
MAR-TRE-7f7bb9f0-69
0.465
MAR-TRE-3e4e6814-81
0.409
MAR-TRE-3e4e6814-49
0.402
MAR-TRE-4b834d9a-46
0.375
MAR-TRE-3e4e6814-55
0.364
MAR-TRE-67513f76-37
0.359
MAR-TRE-67513f76-30
0.348
SID-ELM-8b394441-4
0.333
MAR-TRE-9c797165-39
0.333
SID-ELM-8b394441-2
0.333
MAR-TRE-7f7bb9f0-59
0.330
MAR-TRE-9c797165-17
0.322
MED-UNK-e6e8ef8a-8
0.303
MAT-POS-590ac91e-23
0.291
SID-ELM-2583a2cd-4
0.287
SID-ELM-2583a2cd-21
0.284
CHA-KIN-ceadbd93-2
0.270
MAK-UNK-b2c98f02-1
0.269
AAR-POS-0daf6b7e-20
0.269
TRY-UNI-714a760b-10
0.261
ALE-HEI-f28a35b5-6
0.261
EDG-MED-0da5ad92-4
0.261
MED-UNK-e6e8ef8a-2
0.261
FRA-FAC-9ed5a63a-2
0.261
MED-UNK-e6e8ef8a-3
0.261
EDG-MED-0da5ad92-9
0.261
MAT-POS-590ac91e-24
0.258
SID-ELM-b654bfa2-12
0.258
MAR-TRE-a9136c7b-100
0.258
TAT-ENA-80bfd3e5-21
0.258
AAR-POS-d2a4d1df-13
0.253
ALE-HEI-f28a35b5-9
0.253
FRA-FAC-9ed5a63a-1
0.253
SIM-DEM-2843056b-3
0.250
SIM-DEM-1d7050d3-1
0.250
MAR-TRE-f6f5f473-30
0.250
TAT-ENA-80bfd3e5-19
0.248
MAR-TRE-3e4e6814-41
0.248
MAK-UNK-de8f6d00-1
0.246
SIM-DEM-2843056b-7
0.245
MAR-TRE-7f7bb9f0-55
0.245
MAR-TRE-67513f76-54
0.245
EDJ-MED-239d8ca5-1
0.245
JUL-TUD-06b2044f-143
0.243
SIM-DEM-2843056b-1
0.243
SIM-DEM-2843056b-6
0.243
SIM-DEM-2843056b-5
0.243
SID-ELM-8b394441-22
0.242
BAR-COM-0f94fc3d-27
0.242
SID-ELM-2583a2cd-12
0.240
SID-ELM-2583a2cd-3
0.240
NIC-BIO-25446079-2
0.240
SID-ELM-2583a2cd-1
0.240
MAR-TRE-7f7bb9f0-95
0.240
CHA-KIN-ceadbd93-6
0.238
SID-ELM-2583a2cd-18
0.237
SID-ELM-2583a2cd-13
0.237
NIC-BIO-25446079-4
0.235
MAR-TRE-3e4e6814-95
0.234
DAR-DIA-03336633-5
0.234
BEN-DND-6de5dfa0-20
0.232
MAR-TRE-2fd8122f-61
0.230
MAK-UNK-a7b37c5e-3
0.230
MAR-TRE-74c6519b-44
0.229
MAK-UNK-b2c98f02-2
0.229
PET-UNK-8df914d1-5
0.229
MAR-TRE-04c86cea-68
0.229
AAR-UNI-c25c2f1e-102
0.229
SID-ELM-b654bfa2-21
0.228
MED-UNK-e6e8ef8a-4
0.228
EDG-MED-0da5ad92-14
0.228
TRY-UNI-714a760b-1
0.228
SID-ELM-b654bfa2-10
0.228
SID-ELM-8b394441-20
0.228
SID-ELM-2583a2cd-2
0.227
MAR-TRE-74c6519b-54
0.227
SID-ELM-8b394441-16
0.226
BEN-DND-6de5dfa0-19
0.226
BAR-COM-0f94fc3d-57
0.225
TAT-ENA-80bfd3e5-3
0.225
MAR-TRE-f6f5f473-35
0.224
SWA-SYN-d2e6fa14-9
0.224
SWA-SYN-6423ea73-10
0.224
NJA-MAN-00c90aa2-72
0.223
MED-UNK-e6e8ef8a-5
0.222
MAR-TRE-d0525fbf-94
0.221
MAR-TRE-9c797165-49
0.221
SID-ELM-b654bfa2-8
0.221
MAR-TRE-9c797165-96
0.221
AGN-NEW-c7b24fe3-5
0.221
AGN-NEW-c7b24fe3-4
0.221
MAR-TRE-d0525fbf-83
0.220
MAR-TRE-7f7bb9f0-68
0.220
NIC-BIO-25446079-3
0.220
MAR-TRE-9c797165-35
0.220
THO-SYG-cc9e9a11-5
0.220