Molecule Details

MAR-TRE-f5c2d31c-78 View Submission
Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1
Molecular Properties
SMILES:
Cc1nc2ncc3c(=O)n(CC(=O)O)ccc3n2n1
MW: 259.07
Fraction sp3: 0.18
HBA: 7
HBD: 1
Rotatable Bonds: 2
TPSA: 102.38
cLogP: -0.17
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9066421564
MolPort: MolPort-005-982-681

Filter82_pyridinium

multiple aromatic rings

Cc1nc2ncnn2c2ccn(CC(=O)O)c(=O)c12

MAR-TRE-f5c2d31c-87
0.410

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

MAR-TRE-7f7bb9f0-50
0.333

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.288

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Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.242

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Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C

JAG-UCB-ef2c0e8e-4
0.242

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CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.233

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.227

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

MAR-TRE-4b834d9a-96
0.221

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Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18
0.220

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Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21

MAR-TRE-7f7bb9f0-87
0.217

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Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1

WIL-UNI-2a57d06c-3
0.215

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N#Cc1ccc(S(=O)(=O)CCn2c(C(F)(F)F)ccc(C(N)=O)c2=O)nc1

UNK-CYC-68f84b31-91
0.214

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

MAR-TRE-9c797165-60
0.213

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Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.212

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.212

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

MAR-TRE-9c797165-21
0.211

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Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21

BAR-COM-0f94fc3d-41
0.211

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COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N

MAR-TRE-6c5ef77a-29
0.210

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Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(F)c3)c3cccnc3n2n1

MAR-TRE-67513f76-76
0.210

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CC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-6c5ef77a-49
0.207

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.206

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O=C(O)Cn1ccn(CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-37
0.206

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Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)c(C)c3)c3cccnc3n2n1

MAR-TRE-67513f76-52
0.206

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.204

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O=C(O)Cn1c(=O)c(=O)[nH]c2ncccc21

MAR-TRE-67513f76-26
0.202

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.202

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Cc1nc2sccn2c1CN(C)C(=O)c1cnc2sccn2c1=O

WIL-UNI-2a57d06c-10
0.202

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Cc1cc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n2n1

MAR-TRE-3e4e6814-14
0.202

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.200

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Cc1cccc(NC(=O)Cn2cncc2C)n1

JAG-UCB-a3ef7265-14
0.200

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Cn1cncc1CC(C(=O)O)n1ccn(C(Cc2cncn2C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-12
0.200

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.200

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O=C(Cn1ccc2ccc(Cl)cc21)Nc1cccnc1F

BAR-COM-0f94fc3d-27
0.198

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.198

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.198

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Cc1cc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-5
0.196

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Cc1cc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n2n1

MAR-TRE-4b834d9a-47
0.196

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

MAR-TRE-9c797165-87
0.196

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Cc1ccccc1NC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-0fda4e82-54
0.196

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.196

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O=C(O)Cn1cnc2c(=O)[nH]c(NC(=O)c3cncnc3)nc21

MAR-TRE-be9ff7d2-85
0.196

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Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1

MAR-TRE-9c797165-14
0.196

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Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21

BAR-COM-0f94fc3d-18
0.196

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Cn1ncc2c(=O)n(CC(=O)N[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cnc21

ALP-UNI-dbbfd3db-16
0.195

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COCc1cc(C)nc(SCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-18
0.195

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COc1ccc2cc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)cnc2c1

MAR-TRE-b77b7921-55
0.194

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Cc1cc2c(=O)n(CC(=O)NC3CCCC3)c3cccnc3n2n1

MAR-TRE-74c6519b-3
0.194

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Cc1nc2c(c(=O)[nH]1)CCN(CC(=O)Nc1ccc(Cl)cn1)CC2

MAR-TRE-c8530538-7
0.194

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

MAR-TRE-3e4e6814-65
0.194

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Nc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cn1

MAR-TRE-74c6519b-53
0.194

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C[C@H](C(=O)O)c1cnc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-31
0.194

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Cn1c(=O)c2cc(NC(=O)CN)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-43
0.193

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Cc1cc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n2n1

MAR-TRE-4b834d9a-22
0.193

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CCNc1ncc(C#N)cc1Oc1c(C)n(C)n(-c2ccccc2)c1=O

GAB-REV-df64cf17-14
0.192

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C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N

MAR-TRE-3724962b-23
0.192

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CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.191

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Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O

MAR-TRE-fffca54f-77
0.190

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Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-7f7bb9f0-93
0.190

View
Cc1cc2c(=O)n(CC(=O)Nc3cc(F)cc(F)c3)c3cccnc3n2n1

MAR-TRE-9c797165-92
0.190

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

MAR-TRE-9c797165-95
0.190

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O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cccnc1Cl

MAR-TRE-67513f76-54
0.190

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

LON-WEI-5e7d1b3e-22
0.190

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

LON-WEI-4d77710c-22
0.190

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Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.189

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Nc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cn1

MAR-TRE-b77b7921-63
0.189

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CC(CC(=O)O)n1ccn(C(C)CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-43
0.189

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Cc1cnc2n(c1=O)[C@H](CC(=O)Nc1cccnc1)CS2

MAR-TRE-7f7bb9f0-72
0.188

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COc1ccncc1NC(=O)Cn1ccc2ccc(Br)cc21

BAR-COM-0f94fc3d-60
0.188

View
O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAR-TRE-4b834d9a-63
0.188

View
O=C(O)Cn1c(=O)oc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-1
0.188

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CCn1cc(S(=O)(=O)Nc2cccnc2-n2cccn2)nc1C

TAT-ENA-80bfd3e5-21
0.188

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

MAR-TRE-2fd8122f-100
0.187

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

DUN-NEW-f8ce3686-4
0.187

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.187

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.186

View
CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.186

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CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.186

View
Cc1cc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-18
0.185

View
Cc1cc2c(=O)n(CC(=O)NCCc3ccccc3)c3cccnc3n2n1

MAR-TRE-74c6519b-60
0.185

View
Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1

JAG-UCB-77729364-1
0.184

View
O=C(O)CN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-26
0.184

View
N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.184

View
Cc1sc2ncn(CCC#N)c(=O)c2c1C

MAR-TRE-1c920f6f-35
0.184

View
Cc1cccn2c(CC(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cnc12

MAR-TRE-c8530538-73
0.183

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CCc1cccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-b77b7921-90
0.183

View
C[C@H](C(=O)O)c1ncc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-32
0.183

View
O=C(NC(Cn1ccc(=O)[nH]c1=O)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-93
0.183

View
Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.183

View
CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.183

View
Cc1cc(O)c2cc(NC(=O)c3cnn4ccc(C)nc34)ccc2n1

WIL-UNI-d4749f31-19
0.183

View
CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-7f7bb9f0-37
0.183

View
CCCCN(C(=O)Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-10
0.183

View
CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12

GAB-REV-df64cf17-10
0.183

View
Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1

MAR-TRE-c8530538-70
0.183

View
Cc1cccc(N2CN(CCO)Cn3c2nc(C)c(C)c3=O)c1C

MAT-POS-b5746674-128
0.182

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CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.182

View
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.182

View
Cc1nccc(N2CCC3(CC2)CN(C(=O)C(C)N2CCCC2=O)CCO3)n1

MAR-TRE-dab8f6ea-35
0.182

View
O=C(Nc1ccccc1)Nc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)nc1

MAK-UNK-ae34c249-3
0.182

View
N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1
0.182

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 04 Jun 2020 21:41:54 +0000