Molecular Properties | |
SMILES: | Cc1ccncc1-n1c2c(ccc1=O)N(CC(=N)N)CCC2 |
MW: | 297.362 |
Fraction sp3: | 0.31 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 88.0 |
cLogP: | 1.22949 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
imine
imine
acyclic C=N-H
Imine 3
KIM-UNI-60f168f5-8
0.826
KIM-UNI-60f168f5-9
0.753
KIM-UNI-60f168f5-10
0.707
KIM-UNI-60f168f5-3
0.443
KIM-UNI-60f168f5-5
0.386
KIM-UNI-60f168f5-4
0.373
KIM-UNI-60f168f5-6
0.353
STE-UNK-4e3fa4d2-1
0.333
BEN-DND-93268d01-12
0.323
BEN-DND-6de5dfa0-13
0.323
BEN-DND-22e6b372-4
0.322
BEN-DND-22e6b372-3
0.315
KIM-UNI-60f168f5-2
0.304
PET-UNK-5eca9d1d-1
0.292
PET-UNK-5eca9d1d-2
0.287
TAM-UNI-c140e31a-12
0.287
DOU-UNK-b5326f8f-8
0.280
PET-UNK-94460c07-3
0.274
TAM-UNI-c140e31a-14
0.272
MAK-UNK-9e4a73aa-31
0.270
PET-UNK-94460c07-4
0.270
PET-SGC-05cff2e1-1
0.266
BEN-DND-22e6b372-2
0.266
PET-UNK-7a31b064-4
0.265
PET-UNK-5eca9d1d-3
0.263
IND-SYN-2c708b29-1
0.263
BEN-DND-09b88bf4-5
0.261
BEN-DND-93268d01-9
0.261
BEN-DND-93268d01-11
0.261
VLA-UCB-1dbca3b4-4
0.260
BEN-DND-22e6b372-1
0.260
TAM-UNI-c140e31a-6
0.260
DOU-UNK-b5326f8f-4
0.259
JAG-UCB-cedd89ab-1
0.258
EDJ-MED-49816e9b-4
0.258
EDJ-MED-e66f2cc5-1
0.258
PET-UNK-eda34f30-1
0.255
VLA-UCB-00f2c2b3-5
0.250
BEN-VAN-5787f7d3-10
0.248
PET-UNK-7a31b064-3
0.248
BEN-DND-6de5dfa0-3
0.247
NAU-LAT-3f5f3993-5
0.247
BEN-DND-6de5dfa0-5
0.247
BEN-DND-09b88bf4-3
0.247
DAR-DIA-0cde14eb-29
0.245
ALP-POS-95b75b4d-11
0.245
BEN-DND-6de5dfa0-4
0.245
BEN-DND-09b88bf4-4
0.245
BEN-DND-6de5dfa0-26
0.244
AGN-NEW-63f62ae9-2
0.243
AGN-NEW-63f62ae9-1
0.243
MAR-TRE-2fd8122f-30
0.243
BEN-DND-6de5dfa0-9
0.242
BEN-DND-09b88bf4-6
0.242
BEN-DND-6de5dfa0-7
0.242
MAT-POS-590ac91e-15
0.242
DAR-DIA-0cde14eb-17
0.241
DAR-DIA-0cde14eb-18
0.241
WAR-XCH-b72a1bbc-17
0.239
EDJ-MED-3c65e9ce-4
0.239
PET-SGC-6e7c5dc0-1
0.239
ALP-POS-95b75b4d-12
0.238
BEN-DND-09b88bf4-8
0.237
BEN-DND-6de5dfa0-6
0.237
ADA-UCB-6c2cb422-7
0.236
DAR-DIA-0cde14eb-16
0.236
MIH-UNI-6b9ca91a-3
0.236
JAN-GHE-d851b096-6
0.235
DAR-DIA-0cde14eb-24
0.234
BEN-VAN-5787f7d3-6
0.234
VLA-UCB-00f2c2b3-6
0.233
MIC-UNK-e8a42ca9-1
0.232
BEN-VAN-5787f7d3-11
0.231
TAM-UNI-c140e31a-1
0.231
BEN-DND-93268d01-10
0.231
MAT-POS-590ac91e-10
0.231
DAR-DIA-0cde14eb-30
0.230
DAR-DIA-0cde14eb-19
0.229
MAR-TRE-67513f76-68
0.229
WAR-XCH-b72a1bbc-4
0.229
BEN-DND-93268d01-8
0.228
EDJ-MED-3c65e9ce-1
0.228
BEN-DND-6de5dfa0-8
0.228
MAK-UNK-372b0df5-1
0.228
MIC-UNK-e8a42ca9-2
0.227
DAR-DIA-0cde14eb-27
0.227
ALE-HEI-f28a35b5-17
0.227
SCO-VAN-260d9628-1
0.227
BEN-DND-6de5dfa0-14
0.227
BEN-DND-09b88bf4-7
0.226
ASH-SAT-43770c7d-9
0.226
BEN-DND-6de5dfa0-25
0.226
DAR-DIA-53551c05-4
0.226
DAR-DIA-0cde14eb-26
0.225
MAK-UNK-c8c8f7e2-39
0.225
MAK-UNK-7a704a63-16
0.225
DAR-DIA-d6e5861b-7
0.224
DOU-UNK-b5326f8f-7
0.224
BEN-DND-6de5dfa0-27
0.223
BEN-DND-6de5dfa0-17
0.223