Molecule Details

KEI-TRE-d5e2018a-60 View Submission
O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1
MW: 401.11
Fraction sp3: 0.05
HBA: 7
HBD: 1
Rotatable Bonds: 5
TPSA: 120.02
cLogP: 3.01
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9303702046
MolPort: MolPort-000-760-623

nitro group

Oxygen-nitrogen single bond

Filter82_pyridinium

aromatic NO2

Dye 16 (1)

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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

KEI-TRE-d5e2018a-45
0.473

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

KEI-TRE-d5e2018a-4
0.404

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

EMI-TUK-a58865cc-2
0.396

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O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.371

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Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)Nc1cccnc1

MAR-TRE-f6f5f473-46
0.366

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

MAR-TRE-c317dd82-59
0.360

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Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)n1

KEI-TRE-d5e2018a-26
0.356

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.356

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COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)cc1

KEI-TRE-d5e2018a-67
0.356

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.353

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CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-74
0.350

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O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-100
0.350

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Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

MAR-TRE-9c797165-21
0.347

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O=C(CN1C(=O)CCc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-54
0.347

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.345

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.343

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O=C(Cn1ccc2c(cnc3ccnn32)c1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-50
0.343

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.343

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

KEI-TRE-d5e2018a-14
0.340

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O=C(CN1C(=O)CSc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-43
0.340

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

KEI-TRE-d5e2018a-37
0.340

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O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.340

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-4b834d9a-45
0.340

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-91
0.340

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NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.337

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Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60
0.337

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O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.337

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-fd17a9b8-39
0.336

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-82
0.336

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-22
0.333

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-4d77710c-22
0.333

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CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21

DUN-NEW-f8ce3686-9
0.333

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.333

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O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-91
0.333

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C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.333

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

MAR-TRE-67513f76-81
0.333

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

KEI-TRE-d5e2018a-2
0.333

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.333

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NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2

TAM-UNI-c140e31a-13
0.330

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CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.330

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CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O

MAR-TRE-2fd8122f-49
0.327

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CN1C(=O)N(CC(=O)Nc2cccnc2)C(=O)C12CCCCC2

MAR-TRE-b77b7921-52
0.327

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.325

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.325

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NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-12
0.324

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NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2

TAM-UNI-c140e31a-7
0.324

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.324

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O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.323

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.323

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O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccnc1

MAR-TRE-3e4e6814-27
0.321

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NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-14
0.321

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.320

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O=C(CNC(=O)c1c[nH]c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-68
0.320

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

KEI-TRE-d5e2018a-48
0.319

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O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-28
0.319

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CC[C@@H](C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-4b834d9a-27
0.318

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COc1cccc(-c2cc(CC(=O)Nc3cccnc3)no2)c1

MAR-TRE-3e4e6814-79
0.318

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O=C(CN1CCCC[C@@H]1CN1CCC(O)CC1)Nc1cccnc1

BEN-DND-362d364a-11
0.318

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CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

KEI-TRE-d5e2018a-23
0.318

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.316

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NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-1
0.315

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.313

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

KEI-TRE-d5e2018a-35
0.313

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

KEI-TRE-d5e2018a-6
0.312

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-7f7bb9f0-84
0.312

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-2fd8122f-9
0.312

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CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

MAR-TRE-9c797165-87
0.312

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.312

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.312

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N=C(N)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-1
0.311

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.310

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O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1

KEI-TRE-d5e2018a-85
0.310

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CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

DUN-NEW-f8ce3686-4
0.310

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COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.310

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.309

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O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-63
0.309

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.309

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.306

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.306

View
O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.305

View
O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.305

View
O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.305

View
Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.305

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.304

View
O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1

MAR-TRE-9c797165-8
0.304

View
CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.304

View
COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.304

View
O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.303

View
O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.303

View
Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.302

View
O=C(Cn1cnnn1)Nc1ccccc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-21
0.302

View
O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.302

View
O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.301

View
O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.301

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O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.301

View
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1

MAR-TRE-74c6519b-58
0.301

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C[C@H]1CCC[C@H](C(=O)Nc2cnn(CC(=O)Nc3cccnc3)c2)C1

MAR-TRE-04c86cea-40
0.301

View
NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.300

View
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.300

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.300

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Discussion:

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