Molecular Properties | |
SMILES: | NC1=C=NC(N2CCCOCC2)=N1 |
MW: | 180.211 |
Fraction sp3: | 0.62 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 0 |
TPSA: | 63.21 |
cLogP: | -0.4519 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Cumulated double bonds
allene
Adjacent_Ring_Double_Bonds
AAR-POS-d2a4d1df-19
0.333
JOH-UNI-9dc98897-6
0.318
JOH-UNI-9dc98897-9
0.318
JOH-UNI-9dc98897-1
0.313
JOH-UNI-9dc98897-3
0.313
JOH-UNI-9dc98897-8
0.304
JOH-UNI-9dc98897-5
0.304
JOH-UNI-9dc98897-10
0.304
JOH-UNI-abdb2f0c-3
0.304
JOH-UNI-9dc98897-4
0.300
JOH-UNI-9dc98897-7
0.300
JOH-UNI-9dc98897-2
0.296
JOH-UNI-abdb2f0c-4
0.280
JOH-UNI-abdb2f0c-1
0.259
JOH-UNI-27ac80fd-17
0.250
JOH-UNI-abdb2f0c-2
0.247
JOH-UNI-27ac80fd-19
0.246
MAK-UNK-9955b1f3-16
0.240
PET-SGC-6016d8e6-1
0.239
MAR-TRE-6c5ef77a-38
0.234
MAK-UNK-9955b1f3-15
0.232
JOH-UNI-27ac80fd-22
0.231
JOH-UNI-27ac80fd-18
0.227
MAK-UNK-9955b1f3-3
0.226
JOH-UNI-27ac80fd-2
0.221
JOH-UNI-27ac80fd-12
0.219
AUS-WAB-916db9c0-2
0.218
JOH-UNI-27ac80fd-1
0.215
JOH-UNI-27ac80fd-15
0.212
ASH-UNK-40b46b30-15
0.212
JOH-UNI-27ac80fd-16
0.212
WIL-NOV-649f4ed0-5
0.210
MAK-UNK-9955b1f3-2
0.210
JOH-UNI-27ac80fd-20
0.209
MAR-TRE-6a44bbf2-67
0.205
MAR-TRE-4b834d9a-64
0.205
JOH-UNI-27ac80fd-4
0.203
JOH-UNI-27ac80fd-3
0.203
MAR-TRE-9c797165-69
0.203
MAR-TRE-2fd8122f-89
0.202
MAR-TRE-67513f76-86
0.200
MAR-TRE-6c5ef77a-83
0.200
MAR-TRE-fffca54f-43
0.200
MAR-TRE-3724962b-20
0.198
MAR-TRE-3159af1a-17
0.198
MAR-TRE-67513f76-60
0.195
MAR-TRE-9c797165-83
0.195
KEI-TRE-fa9ada3e-9
0.193
JOH-UNI-27ac80fd-7
0.192
MAR-TRE-dab8f6ea-38
0.192
LON-WEI-1908424e-3
0.192
JOH-UNI-27ac80fd-14
0.192
MAR-TRE-3724962b-15
0.190
JOH-UNI-27ac80fd-6
0.189
JOH-UNI-27ac80fd-13
0.189
MAR-TRE-dab8f6ea-18
0.189
JOR-UNI-61e7b1d5-10
0.188
MAR-TRE-9c797165-58
0.188
MAK-UNK-9955b1f3-4
0.188
MAR-TRE-dab8f6ea-19
0.187
JOH-UNI-27ac80fd-5
0.187
JOR-UNI-2fc98d0b-9
0.184
ORN-MSD-5b974918-1
0.183
MAK-UNK-f983951f-21
0.182
GIA-UNK-30c7cb75-5
0.182
WIL-NOV-649f4ed0-2
0.181
GIA-UNK-30c7cb75-2
0.181
JOH-UNI-27ac80fd-8
0.179
JOH-UNI-27ac80fd-9
0.179
MAK-UNK-748f8b7a-11
0.179
MAR-TRE-dab8f6ea-41
0.179
NAM-UNK-f7c77a48-1
0.178
MAR-TRE-3159af1a-71
0.178
JOH-UNI-27ac80fd-10
0.177
JOH-UNI-27ac80fd-11
0.177
MAR-TRE-3159af1a-82
0.177
WIL-NOV-649f4ed0-1
0.176
JOH-UNI-522b0723-10
0.176
MAR-TRE-f5c2d31c-38
0.176
MAR-TRE-3159af1a-28
0.176
MAR-TRE-dab8f6ea-8
0.175
MAR-TRE-3159af1a-88
0.175
ALP-POS-a3de0cb1-11
0.175
ALP-POS-8ed8d9ec-12
0.175
MAR-TRE-9c797165-32
0.174
JOR-UNI-61e7b1d5-11
0.174
MAR-TRE-dab8f6ea-27
0.174
ORN-MSD-f9d8c68a-1
0.173
MAR-TRE-dab8f6ea-42
0.173
MIH-UNI-e573136b-6
0.170
MAT-POS-ea426761-27
0.170
MAR-TRE-f5c2d31c-74
0.170
MAR-TRE-dab8f6ea-33
0.170
PET-SGC-cb83a00c-1
0.169
NIM-UNI-310206f0-7
0.169
PAT-GYR-359dbb24-4
0.169
DAR-DIA-8b715a25-12
0.169
MAR-TRE-f5c2d31c-42
0.168
MAT-POS-b5746674-9
0.168
BAR-COM-0f94fc3d-33
0.167