Molecule Details

NAU-LAT-e1818702-2 View Submission
O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1
Molecular Properties
SMILES:
O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1
MW: 290.09
Fraction sp3: 0.36
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 59.81
cLogP: 2.84
Covalent Warhead: ✗
Covalent Fragment: ✗

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.697

View
O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.697

View
CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

BRU-CON-67e07230-1
0.506

View
CCCCN(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-11
0.488

View
O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCCCC1

NAU-LAT-e1818702-6
0.487

View
O=C(/C=C/c1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-3
0.487

View
O=C(Nc1nncn1C1CC1)C(F)(F)c1cccc(Cl)c1

NAU-LAT-e1818702-4
0.487

View
O=C(C[C@H]1Cc2cc(Cl)ccc2O1)Nc1nncn1C1CC1

JAG-UCB-c61058a9-8
0.482

View
O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCOCC1

NAU-LAT-e1818702-5
0.476

View
O=C(CN1CCOc2ccc(Cl)cc21)Nc1nncn1C1CC1

JAG-UCB-c61058a9-12
0.432

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.430

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.430

View
O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.427

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.427

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.427

View
O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-1
0.419

View
O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-4
0.419

View
O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JOH-UNI-9ad7e798-1
0.419

View
O=C(Nc1nncn1C1CC1)[C@@H]1CC[C@@H](O)c2ccc(Cl)cc21

JAN-GHE-299e5c7e-3
0.417

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1

NAU-LAT-8502cac5-3
0.414

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2cccc(F)c2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-4
0.413

View
O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-18
0.412

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-2
0.412

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

MIC-UNK-deda7a44-5
0.412

View
O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.402

View
O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.402

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-2
0.402

View
O=C1NCC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc21

RAL-THA-5ed3c24e-3
0.398

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-2
0.396

View
O=C(Nc1nncn1C1CC1)[C@H]1CCN(CCO)c2ccc(Cl)cc21

EDG-MED-fe7487f8-5
0.396

View
COc1ccc2c(c1)OC[C@@H]2CC(=O)Nc1nncn1C1CC1

JAG-UCB-c61058a9-31
0.396

View
Cc1nn(C(C)C)c(C)c1CC(=O)Nc1nncn1C1CC1

JAG-UCB-a3ef7265-19
0.395

View
O=C(Cc1cccc(Cl)c1)Nn1cnnc1C1CC1

JAN-GHE-f4ca5a00-16
0.395

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2cccc(F)c2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-4
0.392

View
CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O

RAL-THA-5ed3c24e-2
0.389

View
O=C(Nc1nncn1C1CC1)[C@@]1(CO)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-7
0.387

View
O=C(Nc1nncn1C1CC1)C1CCCc2ccc(Cl)cc21

RAL-THA-5ed3c24e-1
0.386

View
O=C(Nc1nncn1C1CC1)[C@H]1OCCc2ccc(Cl)cc21

EDG-MED-fe7487f8-10
0.386

View
COc1cc(Cl)cc(OC(=O)Nc2nncn2C2CC2)c1

JAN-GHE-f4ca5a00-6
0.386

View
C[C@@H]1C[C@@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

MIK-NEW-7f99bfc4-1
0.385

View
C[C@H]1C[C@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

RAL-THA-f8a0f917-3
0.385

View
O=C(Nc1nncn1C1CC1)[C@]1(F)CCOc2ccc(Cl)cc21

JOH-UNI-766085ab-1
0.385

View
C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1nncn1C1CC1

EDG-MED-fe7487f8-2
0.385

View
C[C@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-6
0.385

View
CC1(C)Oc2ccc(Cl)cc2[C@@H](C(=O)Nc2nncn2C2CC2)O1

EDG-MED-fe7487f8-11
0.385

View
CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

BRU-THA-a358fbdd-4
0.385

View
CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

MIK-NEW-9ae4bfeb-1
0.385

View
CC1COc2ccc(Cl)cc2C1C(=O)Nc1nncn1C1CC1

EDG-MED-4b32601a-1
0.385

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.382

View
O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-119787ef-1
0.382

View
O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-968e8d9c-1
0.382

View
O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.381

View
O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.381

View
O=C(Nc1nncn1C1CC1)[C@]12C[C@H]1COc1ccc(Cl)cc12

JAN-GHE-299e5c7e-1
0.376

View
CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-4
0.375

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-3
0.374

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-3
0.369

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2nncn2C2CC2)C1

EDJ-MED-fb79a796-1
0.367

View
CNC(=O)CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O

EDJ-MED-fb79a796-2
0.367

View
O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Br)cc21

JAG-UCB-c61058a9-19
0.364

View
O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21

NAU-LAT-8502cac5-4
0.361

View
CC(C)(C)S[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-5
0.361

View
Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.360

View
Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.359

View
O=C(Nc1nncn1C1CC1)[C@]12CCC[C@H]1COc1ccc(Cl)cc12

JAN-GHE-299e5c7e-2
0.357

View
Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.354

View
O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1

NAU-LAT-e1818702-11
0.353

View
O=C(Nc1nncn1C1CC1)[C@@H]1CCc2ccccc2O1

JAG-UCB-c61058a9-15
0.352

View
O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21

BRU-THA-a358fbdd-7
0.352

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21

RAL-THA-6ca1b233-3
0.352

View
NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-1
0.352

View
O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.351

View
O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.351

View
C=CC(=O)N[C@@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

PAU-WIS-d4065696-3
0.350

View
O=C(Nc1nncn1C1CC1)[C@]1(CC2CCCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-1
0.350

View
CC(C)Cc1ccccc1CC[C@@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-9
0.348

View
COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

MAT-POS-e478a234-1
0.347

View
Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.346

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2CC2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-8
0.345

View
O=C(Nc1nncn1C1CC1)C1CCCc2ccccc21

ANT-OPE-7b52af4b-1
0.345

View
O=C(Nc1nncn1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-4
0.344

View
CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-2
0.344

View
O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.341

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3CC3)c12

EDJ-MED-239d8ca5-1
0.341

View
CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-2
0.341

View
CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

NAU-LAT-8502cac5-5
0.341

View
CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

BRU-THA-a358fbdd-5
0.341

View
O=C(Nc1nncn1C1CC1)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-1
0.340

View
O=C(Nc1nncn1C1CC1)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-5
0.340

View
O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.338

View
Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.338

View
Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.338

View
O=C(Nc1nncn1C1CC1)C1CCS(=O)(=O)c2ccccc21

NAU-LAT-8502cac5-8
0.337

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.337

View
O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccccc21

EDJ-MED-2c295496-1
0.337

View
O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-17
0.337

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Br)cc21

BRU-THA-a358fbdd-3
0.337

View
CN(C)C1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-6
0.337

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(Cl)c21

RAL-THA-f8a0f917-1
0.337

View
CS(=O)(=O)Nc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

BAR-COM-ace1b61b-4
0.337

View

Discussion:

Contributor: Nauris Narvaiss, Latvian Institute of Organic Synthesis - Tue, 30 Jun 2020 12:46:27 +0000