Molecular Properties | |
SMILES: | Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O |
MW: | 261.285 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 103.38 |
cLogP: | 0.48469 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
imine
imine
acyclic C=N-H
Imine 3
KIM-UNI-60f168f5-4
0.789
KIM-UNI-60f168f5-5
0.717
KIM-UNI-60f168f5-6
0.661
KIM-UNI-60f168f5-2
0.444
KIM-UNI-60f168f5-7
0.443
PET-UNK-5eca9d1d-3
0.421
KIM-UNI-60f168f5-9
0.398
KIM-UNI-60f168f5-11
0.376
KIM-UNI-60f168f5-8
0.373
KIM-UNI-60f168f5-10
0.365
PET-UNK-7a31b064-4
0.360
VLA-UCB-1dbca3b4-4
0.346
VLA-UCB-00f2c2b3-5
0.333
PET-UNK-7a31b064-3
0.326
PET-UNK-eda34f30-1
0.321
BEN-DND-22e6b372-4
0.321
BEN-DND-22e6b372-3
0.312
IND-SYN-2c708b29-1
0.312
JAG-UCB-cedd89ab-1
0.312
DAR-DIA-b80f1cd7-2
0.298
VLA-UCB-00f2c2b3-6
0.297
EDJ-MED-e66f2cc5-1
0.294
ALP-POS-95b75b4d-11
0.294
PET-SGC-6e7c5dc0-1
0.293
BEN-DND-22e6b372-2
0.289
DOU-UNK-b5326f8f-8
0.289
ALE-HEI-f28a35b5-12
0.288
PET-UNK-5eca9d1d-1
0.287
ALP-POS-95b75b4d-12
0.284
BEN-DND-6de5dfa0-5
0.284
BEN-DND-22e6b372-1
0.282
MIC-UNK-e8a42ca9-2
0.281
EDJ-MED-49816e9b-4
0.279
BEN-DND-93268d01-12
0.278
BEN-DND-6de5dfa0-13
0.278
STE-UNK-4e3fa4d2-1
0.275
AGN-NEW-63f62ae9-1
0.274
MIC-UNK-e8a42ca9-1
0.273
BEN-DND-93268d01-9
0.269
BEN-DND-09b88bf4-5
0.269
BEN-DND-93268d01-11
0.269
PET-UNK-5eca9d1d-2
0.267
PET-UNK-94460c07-3
0.267
BEN-DND-6de5dfa0-26
0.266
BEN-DND-93268d01-10
0.266
DOU-UNK-b5326f8f-4
0.265
BEN-DND-09b88bf4-4
0.265
BEN-DND-6de5dfa0-4
0.265
ASH-SAT-43770c7d-9
0.264
PET-UNK-94460c07-4
0.264
MAT-POS-590ac91e-17
0.263
EDJ-MED-3c65e9ce-1
0.263
BEN-DND-93268d01-8
0.263
BEN-DND-6de5dfa0-7
0.262
BEN-DND-09b88bf4-6
0.262
NIR-THE-b7e8e081-2
0.262
BEN-DND-6de5dfa0-16
0.262
AAR-POS-d2a4d1df-3
0.262
MAK-UNK-6435e6c2-8
0.262
AGN-NEW-63f62ae9-2
0.260
EDJ-MED-3c65e9ce-4
0.259
BEN-DND-6de5dfa0-14
0.259
VLA-UCB-00f2c2b3-3
0.259
BEN-DND-6de5dfa0-8
0.258
ERI-UCB-5b47150d-4
0.257
BEN-DND-6de5dfa0-17
0.256
BEN-DND-6de5dfa0-27
0.256
BEN-DND-09b88bf4-8
0.256
BEN-DND-6de5dfa0-3
0.253
NAU-LAT-3f5f3993-5
0.253
BEN-DND-09b88bf4-3
0.253
DAR-DIA-0f7b7cd9-10
0.253
ADA-UCB-6c2cb422-5
0.253
ADA-UCB-6c2cb422-7
0.253
MAT-POS-590ac91e-10
0.250
BEN-DND-03406596-7
0.250
BEN-DND-09b88bf4-2
0.250
BEN-DND-6de5dfa0-1
0.250
NIR-THE-b7e8e081-1
0.250
PET-SGC-05cff2e1-1
0.248
BEN-VAN-5787f7d3-11
0.247
BEN-DND-6de5dfa0-9
0.247
DAR-DIA-076fb6ea-16
0.247
MAT-POS-590ac91e-15
0.247
SCO-VAN-260d9628-1
0.247
ALE-HEI-f28a35b5-17
0.247
MIC-UNK-df342a3f-2
0.245
MAK-UNK-372b0df5-1
0.244
NAU-LAT-3f5f3993-3
0.244
NAU-LAT-3f5f3993-7
0.244
BEN-DND-6de5dfa0-25
0.244
DAR-DIA-53551c05-4
0.244
WAR-XCH-b72a1bbc-17
0.244
BEN-DND-09b88bf4-7
0.242
NAU-LAT-3f5f3993-1
0.242
MAR-TRE-67513f76-79
0.241
VLA-UCB-00f2c2b3-4
0.241
BEN-DND-6de5dfa0-6
0.241
BEN-DND-6de5dfa0-15
0.241
MAT-POS-590ac91e-7
0.241