Molecular Properties | |
SMILES: | N#CNC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12 |
MW: | 545.1 |
Fraction sp3: | 0.27 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 142.55 |
cLogP: | 3.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
cyanate/aminonitrile/thiocyanate
enamine
Filter86_cyanamide
too many cyano Groups (>1)
Hetero_hetero
Aminonitrile
MAT-POS-c2d406ed-3
LUO-POS-eaf50f21-2
0.841
LUO-POS-eaf50f21-5
0.818
LUO-POS-b5068a05-1
0.818
LUO-POS-eaf50f21-3
0.811
LUO-POS-eaf50f21-1
0.755
EDG-MED-b6bce001-2
0.748
LUO-POS-eaf50f21-4
0.728
EDG-MED-b6bce001-1
0.627
EDG-MED-00af8776-1
0.627
EDG-MED-0c930815-1
0.627
LUO-POS-868e8996-9
0.624
LUO-POS-868e8996-10
0.624
MAT-POS-1bed62cf-1
0.624
PET-UNK-143b31ee-1
0.617
PET-UNK-143b31ee-4
0.617
MAT-POS-c2d406ed-4
0.617
MIC-UNK-7b6fe9e8-2
0.608
MAT-POS-c2d406ed-2
0.608
MAT-POS-c2d406ed-1
0.605
PET-UNK-94036022-6
0.605
PET-UNK-94036022-13
0.605
MIK-ENA-f156d06e-1
0.605
MIK-ENA-5d9157e9-2
0.602
ALP-POS-ecbed2ba-4
0.602
MIK-ENA-5d9157e9-1
0.602
EDJ-MED-8bb691af-6
0.602
PET-UNK-143b31ee-3
0.598
PET-UNK-143b31ee-6
0.598
EDJ-MED-cbbe2dbb-1
0.598
MIC-UNK-7b6fe9e8-1
0.598
MIC-UNK-eb20c3e1-3
0.595
MAT-POS-c2d406ed-3
0.590
PET-UNK-143b31ee-2
0.590
PET-UNK-143b31ee-5
0.590
ALP-POS-01611061-2
0.585
LUO-POS-f7b1afe6-1
0.585
MAT-POS-50a80394-8
0.579
ALP-POS-01611061-1
0.579
LUO-POS-f7b1afe6-2
0.579
EDJ-MED-a12e3a20-1
0.575
EDJ-MED-7e491f08-1
0.575
ALP-POS-133e7cd9-2
0.574
LUO-POS-5857a86a-1
0.573
ALP-POS-01611061-3
0.570
MAT-POS-50a80394-2
0.569
MIK-ENA-be04d1d4-1
0.569
MIK-ENA-e143773d-1
0.569
MIK-ENA-edcfce18-1
0.569
MIK-ENA-0547b12c-1
0.569
EDJ-MED-8bb691af-5
0.566
ALP-POS-ecbed2ba-8
0.566
MIC-UNK-257d841f-1
0.565
MAT-POS-b3212acf-2
0.565
MAT-POS-50a80394-1
0.556
ALP-POS-ecbed2ba-15
0.556
MIK-ENA-99706bb8-1
0.556
MIK-ENA-17e27e9c-1
0.556
MIK-ENA-623fe2a6-1
0.556
MIK-ENA-2c0ad173-1
0.556
MIC-UNK-c85ea37c-3
0.554
LUO-POS-5857a86a-2
0.553
EDJ-MED-4138fde9-7
0.552
ALP-POS-ecbed2ba-11
0.551
MAT-POS-b3212acf-1
0.548
MAT-POS-50a80394-3
0.548
EDJ-MED-8bb691af-2
0.545
LUO-POS-e1dab717-15
0.544
MIC-UNK-7b6fe9e8-3
0.543
PET-UNK-94036022-4
0.541
PET-UNK-94036022-11
0.541
LUO-POS-e1dab717-16
0.540
MIC-UNK-257d841f-2
0.539
ALP-POS-ecbed2ba-2
0.535
MIC-UNK-c85ea37c-2
0.533
JOH-MSK-949975c8-1
0.522
EDJ-MED-b6c6ee2b-4
0.516
PET-UNK-94036022-2
0.516
PET-UNK-94036022-9
0.516
MIC-UNK-c85ea37c-1
0.515
JOH-MSK-ccc6e4c0-1
0.500
ALP-POS-ecbed2ba-22
0.496
VLA-UNK-e334495f-2
0.496
VLA-UNK-61877630-8
0.496
PET-UNK-6da3dcd8-9
0.496
EDJ-MED-accc2c4d-1
0.492
ALP-POS-c56c1477-4
0.492
MAT-POS-89bd6af1-1
0.492
VLA-UNK-61877630-7
0.488
VLA-UNK-e334495f-1
0.488
ALP-POS-c3a90b22-7
0.488
PET-UNK-94036022-12
0.488
EDJ-MED-accc2c4d-3
0.488
PET-UNK-94036022-5
0.488
MAT-POS-853c0ffa-13
0.485
EDJ-MED-5cd3920d-2
0.481
EDJ-MED-b6c6ee2b-3
0.481
MIK-ENA-60569a44-1
0.481
MIK-ENA-bb7b6957-1
0.481
MAT-POS-853c0ffa-5
0.481
MAT-POS-1d5ab790-1
0.481