Molecule Details

RYA-MOD-343ecd80-2 View Submission
O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12
Molecular Properties
SMILES:
O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12
MW: 273.03
Fraction sp3: 0.0
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 67.87
cLogP: 2.83
Covalent Warhead: ✗
Covalent Fragment: ✗

α-Halogen substituted N-heterocycles

Ester

2-halopyridine

halo-pyridine,_-diazoles_and_-triazoles

O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

ALP-POS-c59291d4-5
0.652

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-1
0.652

View
N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1

JON-UIO-56032f80-6
0.600

View
O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.597

View
O=C(Oc1cncc(C(C(=O)O)C(=O)O)c1)c1cccc2[nH]ccc12

LUK-UNK-17c446f9-1
0.571

View
O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.566

View
O=C(Oc1cc(F)cc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-6
0.554

View
O=C(Oc1cc(Cl)cnc1C(F)F)c1cccc2[nH]ccc12

JOH-UNI-f0df842c-1
0.538

View
O=C(Oc1cnc(Cl)s1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-2
0.527

View
O=C(Oc1scnc1Cl)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-5
0.527

View
O=C(Oc1cc(Cl)cc2[nH]ncc12)c1cccc2[nH]ccc12

RYA-MOD-343ecd80-3
0.494

View
O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-7
0.494

View
O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12

MIC-UNK-221d8b72-1
0.487

View
O=C(Oc1nccs1)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-1
0.480

View
Cc1ncsc1OC(=O)c1cccc2[nH]ccc12

JOH-UNI-6fc75a7c-3
0.474

View
Cc1nc(C)c(OC(=O)c2cccc3[nH]ccc23)s1

JOH-UNI-6fc75a7c-4
0.474

View
O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-2
0.436

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(=O)ccc12

GIA-UNK-3883fa4f-3
0.393

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(Cl)cc12

NAU-LAT-356bd3c2-9
0.390

View
CN(C(=O)c1cccc2[nH]ccc12)c1cncc(Cl)c1

NAU-LAT-356bd3c2-3
0.390

View
O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F

JOH-UNI-7a6e29a5-5
0.388

View
O=C(c1cccc2[nH]ccc12)C(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-2
0.386

View
O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1

JOH-UNI-0304dea8-1
0.381

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ncc12

NAU-LAT-356bd3c2-10
0.378

View
O=C(Oc1cncc(Cl)c1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-da6d17ea-1
0.378

View
Nc1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-3
0.365

View
O=C(Oc1cncc(Cl)c1)c1cccc2c[nH]cc12

JON-UIO-314afe9d-1
0.357

View
O=C(Oc1cncc(Cl)c1)c1cccc2c(N=P)[nH]cc12

JON-UIO-314afe9d-9
0.352

View
O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.352

View
O=C(Oc1cncc(Cl)c1)c1cccc2c(C(=O)O)[nH]cc12

JON-UIO-314afe9d-6
0.345

View
NC(O)(O)c1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-8
0.344

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

JOH-UNI-f0df842c-2
0.337

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12

NAU-LAT-356bd3c2-11
0.337

View
NC(=O)c1ccc2[nH]ccc2c1C(=O)Oc1cncc(F)c1

JON-UIO-56032f80-7
0.330

View
O=C(Oc1cncc(Cl)c1)c1cccc2[nH]nnc12

JON-UIO-25071d63-1
0.322

View
O=C(Oc1cncc(Cl)c1)c1cccc2sccc12

JON-UIO-314afe9d-5
0.322

View
O=C(Oc1cncc(Cl)c1)c1cccc2occc12

NAU-LAT-356bd3c2-5
0.322

View
Cn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21

NAU-LAT-356bd3c2-4
0.318

View
O=C(Oc1cncc(Cl)c1)c1cccc2c1ccn2C(=O)CCl

GIA-UNK-b9c616ea-8
0.315

View
NC(=O)c1cccc(C(=O)Oc2cncc(Cl)c2)c1N

JON-UIO-314afe9d-2
0.313

View
[O-][S+](Nc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-4
0.310

View
O=C(Oc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-96aa4547-1
0.306

View
Clc1cncc(OCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-2
0.306

View
Clc1cncc(OCc2cccc3[nH]ccc23)c1

RYA-MOD-343ecd80-1
0.306

View
Nc1cccc(C(=O)Oc2cncc(Cl)c2)c1Cl

JON-UIO-25071d63-6
0.305

View
Cc1c(O)cccc1C(=O)Oc1cncc(Cl)c1

GIA-UNK-3883fa4f-2
0.305

View
Cc1ccncc1NC(=O)CC(C)(C)NC(=O)c1cccc2[nH]ccc12

GAB-REV-70cc3ca5-6
0.303

View
O=C(Oc1cncc(Cl)c1)c1cccc(O)c1F

JON-UIO-e1edb2d8-1
0.301

View
O=C(Nc1cccc2[nH]ccc12)c1cncc(Cl)c1

GIA-UNK-b9c616ea-4
0.299

View
Nc1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-2
0.298

View
Cc1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-4
0.294

View
O=C(Oc1cncc(Cl)c1)c1cccc(Br)c1P

JON-UIO-25071d63-2
0.294

View
Nc1c(F)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-25071d63-4
0.294

View
N=C(CN)c1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-5
0.292

View
O=C1N=Cc2c(Cl)cc(Oc3cccc4[nH]ccc34)cc21

RYA-MOD-343ecd80-8
0.290

View
O=C(Oc1cncc(Cl)c1)c1cccc(Cl)c1P

JON-UIO-25071d63-5
0.289

View
CN(C(=O)c1cncc(Cl)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-5
0.289

View
O=C(Oc1cncc(Cl)c1)c1cccc(P)c1Cl

JON-UIO-314afe9d-7
0.286

View
O=C(Oc1cncc(Cl)c1)c1cccc(P)c1P

JON-UIO-e1edb2d8-6
0.286

View
O=C(Oc1cncc(Cl)c1)c1cccc(P)c1P

JON-UIO-25071d63-3
0.286

View
O=C(Oc1cncc(Cl)c1)c1cccc(P)c1Cl

JON-UIO-e1edb2d8-3
0.286

View
O=C1Nc2cccc(C(=O)Oc3cncc(Cl)c3)c2C1=O

NAU-LAT-356bd3c2-13
0.286

View
OC(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-1
0.284

View
O[Si](O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-4
0.284

View
O=C1Cc2c(cccc2C(=O)Oc2cncc(Cl)c2)N1

NAU-LAT-356bd3c2-12
0.283

View
NC(=O)N(Br)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-8
0.283

View
O=C(Oc1cncc(Cl)c1)c1cccc2c1=CC(O)C=2

JON-UIO-314afe9d-13
0.281

View
NC(O)(O)c1ccccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-314afe9d-4
0.279

View
CPc1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-9
0.279

View
O=C(Oc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-82e4a3e2-1
0.278

View
O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

NAU-LAT-356bd3c2-6
0.278

View
O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2

JOH-UNI-f0df842c-3
0.278

View
O=P(O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-0304dea8-3
0.278

View
Clc1cncc(COc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-3
0.276

View
NNS(=O)(=O)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-10
0.275

View
NC1=c2cccc(C(=O)Oc3cncc(Cl)c3)c2=CCN1

JON-UIO-314afe9d-11
0.274

View
O=C(Oc1cncc(Cl)c1)c1cccc2c1=CCC=2

JON-UIO-314afe9d-10
0.273

View
CN(P)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-7
0.273

View
OB(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-3
0.273

View
[O-][S+](Cc1cncc(Cl)c1)c1cccc2[nH]ccc12

JOH-UNI-7a6e29a5-2
0.267

View
O=C(Oc1cncc(Cl)c1)c1cccc2c1=CNOC=2

JON-UIO-314afe9d-12
0.266

View
Clc1cncc(CCc2cccc3[nH]ccc23)c1

GIA-UNK-b9c616ea-7
0.264

View
NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1

MED-UNK-28939ac5-12
0.260

View
Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12

JOH-UNI-f0df842c-4
0.256

View
Clc1cc(OCc2cccc3[nH]ccc23)c2cn[nH]c2c1

RYA-MOD-343ecd80-4
0.250

View
Clc1cc(Oc2cccc3[nH]ccc23)cc2occc12

RYA-MOD-343ecd80-7
0.250

View
O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1

OLE-CAR-5b17bec5-3
0.247

View
O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1cc(Cl)cc2[nH]ccc12

RYA-UNI-6f4cba40-1
0.247

View
O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1

MAD-UNK-2d4faae7-1
0.242

View
O=C(COc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-cb2a69e8-1
0.242

View
O=C(Oc1cncc(Br)c1)c1ccccc1P

JON-UIO-d041ac75-3
0.235

View
O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.235

View
O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.235

View
COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.234

View
O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1

OLE-CAR-5b17bec5-2
0.233

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ccc12

JIN-POS-6dc588a4-12
0.232

View
O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1

OLE-CAR-5b17bec5-5
0.231

View
COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-60
0.230

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-65
0.227

View
Nc1cncc(OC(=O)c2cccc(N)c2)c1

JON-UIO-56032f80-1
0.226

View

Discussion:

Contributor: Ryan Noorbehesht, moderndrugdiscovery.com - Tue, 01 Sep 2020 21:44:57 +0000