Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncno2)C(=O)c2ccc(Cl)cc21 |
MW: | 433.09 |
Fraction sp3: | 0.14 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 101.22 |
cLogP: | 3.65 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-d62a9a75-2
1.000
PET-UNK-37251634-6
0.770
PET-UNK-37251634-14
0.770
PET-UNK-37251634-3
0.752
PET-UNK-37251634-11
0.752
PET-UNK-37251634-2
0.735
PET-UNK-37251634-10
0.735
PET-UNK-d62a9a75-1
0.712
PET-UNK-d62a9a75-3
0.712
PET-UNK-37251634-1
0.709
PET-UNK-37251634-16
0.709
PET-UNK-37251634-8
0.709
PET-UNK-37251634-9
0.709
PET-UNK-37251634-7
0.702
PET-UNK-37251634-15
0.702
PET-UNK-f860268d-2
0.701
PET-UNK-f860268d-5
0.701
EDJ-MED-cc48ee33-6
0.695
EDJ-MED-eb111c00-3
0.694
PET-UNK-4d432d33-2
0.694
PET-UNK-4d432d33-6
0.694
PET-UNK-4d432d33-5
0.687
PET-UNK-4d432d33-1
0.687
PET-UNK-37251634-4
0.686
PET-UNK-37251634-12
0.686
MIC-UNK-482af05e-4
0.680
PET-UNK-37251634-5
0.679
PET-UNK-37251634-13
0.679
EDJ-MED-eb111c00-4
0.673
MAT-POS-a54ce14d-3
0.673
MIC-UNK-482af05e-3
0.673
MAT-POS-a54ce14d-2
0.673
MAT-POS-acfe5bae-2
0.673
EDJ-MED-015fb6b4-2
0.673
RAL-THA-5e0a6f1a-1
0.660
PET-UNK-c7ac4d9e-2
0.660
PET-UNK-c7ac4d9e-1
0.660
EDJ-MED-eb111c00-2
0.654
RAL-THA-a9c31980-6
0.651
LUO-POS-868e8996-3
0.648
RAL-THA-a9c31980-1
0.648
RAL-THA-a9c31980-4
0.648
LUO-POS-868e8996-4
0.648
ALP-POS-b3e0acc5-1
0.648
EDJ-MED-c99b2211-2
0.648
RAL-THA-a9c31980-2
0.645
EDJ-MED-43f8f7d6-3
0.642
RAL-THA-a9c31980-3
0.642
JOH-UNI-6b98e24c-1
0.642
EDJ-MED-43f8f7d6-4
0.642
RAL-THA-a9c31980-8
0.639
EDJ-MED-43f8f7d6-6
0.639
RAL-THA-a9c31980-5
0.636
RAL-THA-a9c31980-9
0.633
EDJ-MED-c99b2211-1
0.630
EDJ-MED-eb111c00-1
0.626
MIC-UNK-91acba05-2
0.626
EDJ-MED-0047eae5-1
0.596
PET-UNK-3324058f-2
0.591
PET-UNK-3324058f-6
0.591
JOH-UNI-6b98e24c-2
0.587
EDJ-MED-12c4873b-8
0.583
RAL-THA-8f106089-1
0.583
RAL-THA-8f106089-2
0.583
EDJ-MED-43f8f7d6-8
0.583
MAT-POS-acfe5bae-3
0.579
LUO-POS-3f66b338-1
0.579
EDJ-MED-12c4873b-4
0.579
EDJ-MED-43f8f7d6-1
0.579
EDJ-MED-0047eae5-2
0.574
PET-UNK-3324058f-1
0.574
PET-UNK-3324058f-5
0.574
EDJ-MED-43f8f7d6-2
0.573
EDJ-MED-12c4873b-2
0.573
LUO-POS-8701f4c8-1
0.573
EDJ-MED-43f8f7d6-7
0.569
EDJ-MED-12c4873b-6
0.569
RAL-THA-8f106089-3
0.569
MAT-POS-e2d70d27-1
0.569
RAL-THA-8f106089-4
0.569
PET-UNK-8f269638-1
0.562
PET-UNK-8f269638-2
0.562
EDJ-MED-cc48ee33-1
0.558
EDJ-MED-968bafd9-1
0.557
PET-UNK-3324058f-3
0.551
PET-UNK-3324058f-7
0.551
EDJ-MED-41558c53-5
0.549
ALP-POS-c56c1477-3
0.548
PET-UNK-3324058f-8
0.541
PET-UNK-3324058f-4
0.541
PET-UNK-9b23ef84-11
0.540
EDJ-MED-41558c53-9
0.538
LUO-POS-edefcc0e-1
0.536
LUO-POS-74179f4f-1
0.536
EDJ-MED-0186a59b-6
0.536
MAT-POS-acfe5bae-4
0.534
TET-ENA-df1c4375-1
0.534
PET-UNK-c671f938-2
0.533
PET-UNK-c671f938-6
0.533
EDJ-MED-0186a59b-5
0.526