Molecular Properties | |
SMILES: | Cc1ccncc1-n1c2c(ccc1=O)N(CCC(=N)N)CCC2 |
MW: | 311.389 |
Fraction sp3: | 0.35 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 88.0 |
cLogP: | 1.61959 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
imine
imine
acyclic C=N-H
Imine 3
KIM-UNI-60f168f5-10
0.857
KIM-UNI-60f168f5-7
0.753
KIM-UNI-60f168f5-8
0.707
KIM-UNI-60f168f5-5
0.463
KIM-UNI-60f168f5-3
0.398
KIM-UNI-60f168f5-6
0.393
KIM-UNI-60f168f5-4
0.365
STE-UNK-4e3fa4d2-1
0.327
PET-SGC-05cff2e1-1
0.321
KIM-UNI-60f168f5-2
0.312
DOU-UNK-b5326f8f-8
0.287
BEN-DND-22e6b372-4
0.286
PET-UNK-5eca9d1d-3
0.284
PET-UNK-5eca9d1d-2
0.281
BEN-DND-22e6b372-3
0.280
PET-UNK-7a31b064-4
0.272
PET-UNK-94460c07-3
0.268
VLA-UCB-1dbca3b4-4
0.268
PET-UNK-7a31b064-3
0.267
JAG-UCB-cedd89ab-1
0.266
BEN-DND-6de5dfa0-13
0.265
BEN-DND-93268d01-12
0.265
PET-SGC-6a1b02a9-1
0.263
PET-UNK-eda34f30-1
0.263
AGN-NEW-63f62ae9-1
0.262
AGN-NEW-63f62ae9-2
0.262
PET-UNK-5eca9d1d-1
0.260
VLA-UCB-00f2c2b3-5
0.258
IND-SYN-2c708b29-1
0.256
BEN-DND-93268d01-9
0.256
BEN-DND-09b88bf4-5
0.256
DOU-UNK-b5326f8f-4
0.255
EDJ-MED-e66f2cc5-1
0.253
EDJ-MED-49816e9b-4
0.253
PET-UNK-94460c07-4
0.252
MAK-UNK-9e4a73aa-31
0.252
HAR-NEW-e34cb1ae-4
0.248
BEN-DND-22e6b372-2
0.247
PET-SGC-6e7c5dc0-1
0.247
JAN-GHE-d851b096-6
0.244
ADA-UCB-6c2cb422-7
0.243
MIH-UNI-6b9ca91a-3
0.243
BEN-DND-6de5dfa0-5
0.242
BEN-DND-93268d01-11
0.242
DAR-DIA-0cde14eb-29
0.241
PET-SGC-59809fea-1
0.239
MAT-POS-590ac91e-15
0.237
NAU-LAT-42d4957e-2
0.236
DAR-DIA-0cde14eb-17
0.236
DAR-DIA-0cde14eb-18
0.236
ALE-HEI-f28a35b5-17
0.236
SCO-VAN-260d9628-1
0.236
ERI-UCB-fbdd3ea1-10
0.235
DAR-DIA-53551c05-4
0.234
WAR-XCH-b72a1bbc-17
0.234
TAM-UNI-c140e31a-12
0.234
SIM-DEM-2843056b-4
0.234
DAR-DIA-0cde14eb-16
0.231
BEN-VAN-5787f7d3-10
0.231
PET-SGC-c4a91520-1
0.231
BEN-DND-22e6b372-1
0.230
NAU-LAT-3f5f3993-5
0.229
BEN-DND-6de5dfa0-3
0.229
BEN-DND-09b88bf4-3
0.229
VLA-UCB-00f2c2b3-6
0.229
SIM-DEM-2d7ee9fd-1
0.229
PET-SGC-616b7348-1
0.229
MIC-UNK-e8a42ca9-1
0.228
ALP-POS-95b75b4d-11
0.228
BEN-DND-09b88bf4-4
0.227
BEN-DND-6de5dfa0-4
0.227
BEN-DND-6de5dfa0-26
0.226
MAT-POS-590ac91e-10
0.226
BEN-DND-6de5dfa0-9
0.225
DAR-DIA-076fb6ea-16
0.225
DAR-DIA-0cde14eb-19
0.225
MAR-TRE-67513f76-68
0.224
BEN-DND-6de5dfa0-7
0.224
BEN-DND-09b88bf4-6
0.224
KIM-UNI-60f168f5-11
0.224
MAK-UNK-372b0df5-1
0.223
NAU-LAT-3f5f3993-3
0.223
MIC-UNK-e8a42ca9-2
0.223
NAU-LAT-3f5f3993-7
0.222
NAU-LAT-3f5f3993-8
0.222
DAN-RED-da448e80-15
0.221
SIM-DEM-163f01e0-1
0.221
PET-SGC-83d43576-1
0.221
ALP-POS-95b75b4d-12
0.221
BEN-DND-6de5dfa0-25
0.221
EDJ-MED-3c65e9ce-4
0.221
GAB-REV-70cc3ca5-20
0.221
ASH-SAT-43770c7d-9
0.221
DAR-DIA-d6e5861b-7
0.220
TAM-UNI-c140e31a-14
0.220
BEN-DND-09b88bf4-8
0.220
BEN-DND-6de5dfa0-6
0.220
GAB-REV-70cc3ca5-3
0.220
MAK-UNK-c8c8f7e2-39
0.220
MAK-UNK-7a704a63-16
0.220