Molecular Properties | |
SMILES: | O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(-c3cccc(Cl)c3)ccc21 |
MW: | 388.07 |
Fraction sp3: | 0.05 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 68.09 |
cLogP: | 3.94 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
diketo group
Filter41_12_dicarbonyl
Ketone
DAR-DIA-53551c05-13
0.629
DAR-DIA-53551c05-9
0.605
DAR-DIA-53551c05-8
0.557
DAR-DIA-53551c05-12
0.458
DAR-DIA-53551c05-18
0.455
DAR-DIA-53551c05-3
0.453
DAR-DIA-53551c05-17
0.375
BEN-DND-02317c5c-12
0.366
BEN-DND-61647d40-12
0.366
MAT-POS-3b92565d-14
0.366
MAT-POS-bfb445d4-1
0.366
EDJ-MED-06d94977-2
0.365
MAT-POS-3b92565d-13
0.354
CHO-MSK-00c5269a-1
0.343
CHO-MSK-00c5269a-3
0.330
ALP-POS-bad7201a-15
0.330
ALP-POS-6d04362c-2
0.330
MAT-POS-06036648-1
0.330
DAR-DIA-093892e4-12
0.327
NAU-LAT-b0463c38-1
0.327
VLA-UCB-34f3ed0c-2
0.324
MAT-POS-06036648-5
0.324
AAR-POS-8a4e0f60-1
0.321
DAR-DIA-093892e4-11
0.321
CHO-MSK-00c5269a-2
0.321
ALP-POS-75715966-5
0.321
NAU-LAT-b0463c38-9
0.320
DAR-DIA-2964957d-6
0.317
CHO-MSK-00c5269a-5
0.316
ALP-POS-75715966-1
0.312
VLA-UCB-05e51b3f-8
0.308
VLA-UCB-50c39ae8-5
0.308
DAR-DIA-53551c05-2
0.307
CHO-MSK-00c5269a-4
0.304
MAT-POS-06036648-3
0.304
DAR-DIA-667e571f-1
0.301
DAR-DIA-667e571f-4
0.299
MAT-POS-bfb445d4-2
0.299
MAT-POS-06036648-9
0.298
ANT-DIA-62e4526e-1
0.298
MAT-POS-06036648-2
0.297
MAR-LAB-ca4662a6-8
0.296
DAR-DIA-2964957d-5
0.293
PET-UNK-b75fdf9f-1
0.292
MAT-POS-06036648-6
0.292
MAR-LAB-ca4662a6-7
0.290
DAR-DIA-093892e4-7
0.290
BEN-DND-61647d40-2
0.288
MAR-TRE-423310b6-6
0.287
DAR-DIA-2964957d-7
0.287
DAR-DIA-667e571f-2
0.287
DAR-DIA-53551c05-11
0.285
OLG-UNK-911c2067-1
0.284
DAR-DIA-667e571f-3
0.282
DAR-DIA-667e571f-7
0.282
DAR-DIA-093892e4-8
0.282
ALP-POS-8ed8d9ec-15
0.282
UNK-UNK-2ede4078-18
0.282
MAR-LAB-ff9967db-30
0.281
DAR-DIA-2964957d-4
0.280
DAR-DIA-53551c05-16
0.280
ALP-POS-c0c213c9-15
0.279
DAR-DIA-667e571f-6
0.279
DAR-DIA-093892e4-6
0.278
RUT-UNI-630c5802-22
0.277
DAR-DIA-093892e4-1
0.276
ANT-OPE-45835252-1
0.276
RUT-UNI-630c5802-17
0.275
MAT-POS-06036648-4
0.275
DAR-DIA-53551c05-7
0.275
DAR-DIA-093892e4-5
0.274
DAR-DIA-093892e4-2
0.274
DAR-DIA-093892e4-10
0.271
ALP-POS-a3de0cb1-13
0.270
RUT-UNI-630c5802-20
0.270
RUT-UNI-630c5802-21
0.270
UNK-UNK-2ede4078-94
0.269
ALP-POS-c59291d4-1
0.268
DAR-DIA-093892e4-3
0.267
DAR-DIA-667e571f-5
0.267
DAR-DIA-093892e4-9
0.265
ALP-POS-c0c213c9-3
0.265
ALP-POS-6d04362c-1
0.264
RAL-THA-4a5dabff-1
0.264
RUT-UNI-630c5802-18
0.264
ALP-POS-c0c213c9-6
0.263
MAD-UNK-b1ea4171-1
0.263
MAD-UNK-84a4f939-1
0.263
ALP-POS-c0c213c9-18
0.263
NAU-LAT-3f5f3993-4
0.263
PET-UNK-94460c07-6
0.262
UNK-UNK-2ede4078-81
0.262
RUT-UNI-630c5802-19
0.261
PET-UNK-b75fdf9f-2
0.261
NAU-LAT-b0463c38-3
0.261
HOL-KAN-47917554-1
0.260
PET-UNK-94460c07-2
0.259
EDJ-MED-06d94977-1
0.255
PET-UNK-1901c25b-2
0.254
RAL-THA-4a5dabff-2
0.254