Molecular Properties | |
SMILES: | O=C(c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O)c1cc(-n2nc3ccc(O)cc3n2)c2c(c1O)O2 |
MW: | 510.422 |
Fraction sp3: | 0.0 |
HBA: | 13 |
HBD: | 5 |
Rotatable Bonds: | 4 |
TPSA: | 192.17 |
cLogP: | 3.0191 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
gte_5_phenolic_OH
Three-membered heterocycle
Ketone
Three_Membered_Heterocycle
HOL-KAN-545e4d08-1
0.727
HOL-KAN-b6135d2e-1
0.654
HOL-KAN-b6135d2e-3
0.623
HOL-KAN-2ecfe6d5-1
0.506
FAB-ASS-ec2fd593-1
0.180
DAR-DIA-8b715a25-7
0.171
MAR-UCB-195bc32d-56
0.170
MAR-UCB-195bc32d-37
0.169
MAR-TRE-799db12b-10
0.168
MAK-UNK-10799360-29
0.168
NIM-UNI-02269248-3
0.167
WIL-UNI-2a57d06c-4
0.167
FAB-ASS-ec2fd593-2
0.165
BEN-VAN-77cef4f8-1
0.164
MAR-TRE-e86a56b5-39
0.163
HUN-WAB-5047113b-1
0.163
HUN-WAB-3eeb4ea3-1
0.163
MAR-TRE-aca67d11-76
0.162
MAR-TRE-a78003aa-54
0.160
NIM-UNI-594fbbb6-3
0.159
NIM-UNI-bb610069-3
0.159
EDG-MED-21720aac-8
0.158
MAR-TRE-f5c2d31c-35
0.158
MAR-TRE-aca67d11-12
0.158
MAR-TRE-fd17a9b8-85
0.158
MAR-UCB-195bc32d-43
0.157
MAR-TRE-36bf7dba-74
0.157
CAS-DEP-751a2458-1
0.156
MAR-TRE-36bf7dba-46
0.156
EDG-MED-21720aac-9
0.155
AVI-UNI-70b60925-1
0.155
MIC-UNK-4ce148f7-4
0.155
JAN-LUN-04aedcc0-1
0.155
AMD-UAU-3d234461-1
0.155
SEB-HKI-06b43755-2
0.155
MAR-TRE-36bf7dba-75
0.155
SEB-HKI-06b43755-1
0.155
DAR-DIA-8b715a25-8
0.154
DAR-DIA-8b715a25-9
0.154
MAR-TRE-f5c2d31c-99
0.154
MAR-TRE-a78003aa-70
0.154
MAR-TRE-a78003aa-5
0.154
RED-RED-10c9212c-18
0.154
NAU-LAT-e1818702-5
0.153
LYN-UNI-7bb260d6-4
0.153
AMI-CSI-2339ae1c-1
0.153
MAR-TRE-f5c2d31c-74
0.153
EDG-MED-21720aac-7
0.152
EDG-MED-21720aac-12
0.152
MAR-TRE-799db12b-88
0.152
JAG-UCB-c61058a9-34
0.152
MAR-TRE-f5c2d31c-18
0.151
MAR-TRE-f5c2d31c-36
0.151
MAR-TRE-f5c2d31c-20
0.151
RED-RED-10c9212c-27
0.151
MAR-TRE-aca67d11-84
0.151
MAR-TRE-aca67d11-99
0.151
BER-UNK-c44c38d5-3
0.151
MAR-TRE-dab8f6ea-48
0.150
ALP-UNI-ed5cdfd2-4
0.150
BEN-VAN-77cef4f8-4
0.150
LYN-UNI-c2dd631d-8
0.150
MAR-TRE-f5c2d31c-70
0.150
TIM-UNK-489d6f60-1
0.150
MAR-TRE-fd17a9b8-49
0.150
SAD-SAT-f25ee457-1
0.150
MAR-TRE-ebcc4ad6-25
0.149
MAR-LAB-ff9967db-31
0.149
MIC-UNK-deda7a44-4
0.149
EDJ-MED-97c1bf5c-1
0.149
ALP-UNI-ed5cdfd2-5
0.149
LAU-OPA-3eee07c1-2
0.149
MAR-TRE-dab8f6ea-9
0.149
DAR-DIA-8b715a25-20
0.149
MAR-TRE-d0525fbf-99
0.149
MAR-TRE-8a25d817-33
0.149
MAK-UNK-1cb0e944-8
0.148
MAR-TRE-4f781e27-3
0.148
WIL-NOV-649f4ed0-2
0.148
WIL-NOV-649f4ed0-5
0.148
AVI-UNI-c9bf710f-1
0.148
DAR-DIA-8e329c92-10
0.148
MAR-TRE-f5c2d31c-96
0.148
DAR-DIA-5d6f1b43-11
0.148
MAR-TRE-f5c2d31c-63
0.148
MAR-TRE-f5c2d31c-83
0.148
BOG-INS-8ebd826b-1
0.148
NIM-UNI-43fe0159-3
0.147
DAR-DIA-8e329c92-8
0.147
MIC-UNK-deda7a44-3
0.147
GIA-UNK-30c7cb75-5
0.147
AMI-CSI-2ea5bed6-3
0.147
MAR-TRE-e86a56b5-61
0.147
MAR-TRE-e86a56b5-60
0.147
MAR-TRE-8a25d817-18
0.147
SAL-UNI-60119594-10
0.147
MAR-TRE-e82e6c98-97
0.147
MAR-TRE-fd17a9b8-11
0.147
MAR-TRE-f5c2d31c-38
0.147
MAR-TRE-f5c2d31c-81
0.147