Molecule Details

KEI-TRE-d5e2018a-90 View Submission
O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1
Molecular Properties
SMILES:
O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1
MW: 363.1
Fraction sp3: 0.0
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 127.12
cLogP: 2.89
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4744359927
MolPort: MolPort-000-681-361

nitro group

Oxygen-nitrogen single bond

aromatic NO2

Dye 16 (1)

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.492

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O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.451

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1

MAR-TRE-2fd8122f-34
0.432

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O=C(Nc1cccnc1)N(c1ccccc1)c1cccc([N+](=O)[O-])c1

EMI-TUK-a58865cc-2
0.425

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O=C(Nc1cccnc1)C1=CS(=O)(=O)CCC1

JAN-GHE-4287bd1a-9
0.424

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CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-58
0.423

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

MAR-TRE-f6f5f473-29
0.419

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

KEI-TRE-d5e2018a-28
0.419

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.418

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NS(=O)(=O)c1ccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)cc1

CHR-SOS-7098f804-19
0.418

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Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-82
0.413

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.411

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.411

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1

MAR-TRE-2fd8122f-65
0.408

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-3e4e6814-34
0.405

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-32
0.405

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.404

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.404

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O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.403

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CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-4
0.397

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Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C

KEI-TRE-d5e2018a-86
0.397

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Cc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3cccnc3)cc2)c1C

MAR-TRE-2fd8122f-24
0.392

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CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1

KEI-TRE-d5e2018a-12
0.391

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CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1

KEI-TRE-d5e2018a-35
0.391

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.388

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.388

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Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1

KEI-TRE-d5e2018a-45
0.387

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Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]

KEI-TRE-d5e2018a-14
0.387

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CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1

ANT-DIA-3c79be55-4
0.386

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NS(=O)(=O)c1cccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)c1

CHR-SOS-7098f804-22
0.386

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O=C(Nc1cccnc1)c1cccc(CN2C(=O)CNC2=O)c1

MAR-TRE-3e4e6814-45
0.385

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CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1

MAR-TRE-f6f5f473-75
0.385

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1

KEI-TRE-d5e2018a-22
0.385

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.383

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.381

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CC1=C(C(=O)Nc2cccnc2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1

KEI-TRE-d5e2018a-48
0.380

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O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccnc3)cc2)CCN1

MAR-TRE-2fd8122f-22
0.380

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O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O

MAR-TRE-b77b7921-70
0.380

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COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

MAR-TRE-4b834d9a-43
0.380

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O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-f6f5f473-79
0.380

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O=C(Nc1cccnc1)c1csc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-2fd8122f-31
0.380

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COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

KEI-TRE-d5e2018a-58
0.380

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O=C(Cn1cc(NC(=O)c2cncnc2)cn1)Nc1cccnc1

MAR-TRE-c317dd82-59
0.377

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.375

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COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-2
0.373

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N[C@@H](C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1)C1CCOCC1

MAR-TRE-4b834d9a-92
0.373

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O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1

KEI-TRE-d5e2018a-60
0.371

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.370

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.369

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.369

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.369

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.368

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.368

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O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-36
0.367

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N#Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-10dfa458-24
0.367

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CCC[C@@H](N)C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-04c86cea-90
0.367

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Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl

KEI-TRE-d5e2018a-70
0.366

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.365

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.365

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.365

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.364

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.364

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.364

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.364

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.364

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.364

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NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1

MAR-TRE-4b834d9a-57
0.362

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O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1

MAR-TRE-04c86cea-65
0.361

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.360

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O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.360

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.359

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.359

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.359

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Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-9
0.359

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N#Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-10dfa458-31
0.359

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.358

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.358

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl

MAR-TRE-2fd8122f-85
0.358

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CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1

KEI-TRE-d5e2018a-91
0.358

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Cc1ccc(CN(c2ccc(C(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-100
0.358

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O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-f6f5f473-36
0.358

View
O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O

KEI-TRE-d5e2018a-83
0.357

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NC[C@H]1CC[C@@H](C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)O1

MAR-TRE-4b834d9a-67
0.357

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N#Cc1ccc(NC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-9
0.357

View
C[C@@H]1OCCN[C@@H]1C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-4b834d9a-71
0.356

View
O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.354

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.354

View
O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.353

View
O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.353

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COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.353

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.353

View
O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.353

View
Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.353

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.353

View
O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.353

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CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.352

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Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-129dcd6f-12
0.351

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O=C(Nc1cccnc1)N(CCC[N+](=O)[O-])c1ccccc1

EMI-TUK-a58865cc-4
0.351

View
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.349

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O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1

KEI-TRE-d5e2018a-71
0.349

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Discussion:

Contributor: Keith Davies, Treweren Consultants - Mon, 18 May 2020 17:42:32 +0000