Molecule Details

MAR-UCB-195bc32d-58 View Submission
Nc1ccc(/N=N/c2ccccc2)c(N)n1
Molecular Properties
SMILES:
Nc1ccc(/N=N/c2ccccc2)c(N)n1
MW: 213.1
Fraction sp3: 0.0
HBA: 5
HBD: 2
Rotatable Bonds: 2
TPSA: 89.65
cLogP: 2.66
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2003323471
MolPort: MolPort-001-792-518

azo_aryl

diazo group

Double acyclic N=N and N=S bonds

Filter5_azo

aniline

acyclic N-,=N and not N bound to carbonyl or sulfone

Azo

azo_A(324)

p-Aminoaryl_diazo

N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.214

View
O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1

BAR-COM-4e090d3a-29
0.173

View
O=S1(=O)CC(c2ccccc2)C=N1

MAK-UNK-942dcb71-13
0.172

View
Nc1ccn(C2CCC(CO)O2)c(=O)n1

MAR-TRE-ebcc4ad6-34
0.171

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Cc1ccncc1Nc1cc(-c2ccccc2)cc(N)n1

MIH-UNI-3396182e-2
0.171

View
Nc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-f6f5f473-74
0.171

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O=S1(=O)CC(NCc2ccccc2)C=N1

MAK-UNK-942dcb71-17
0.169

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.169

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.167

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N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.167

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.167

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CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.165

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N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1

RAJ-NOV-842d5654-2
0.163

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O=S1(=O)C=NC(Nc2ccccc2)C1

MAK-UNK-942dcb71-16
0.161

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O=S1(=O)CC(Nc2ccccc2)C=N1

MAK-UNK-942dcb71-15
0.161

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.161

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O=C1NCC[C@H]1c1cc(Cc2ccccc2)nc(B(O)O)c1

RAJ-NOV-842d5654-4
0.160

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N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

RAJ-NOV-842d5654-3
0.160

View
COC(=O)Nc1sc(C)nc1-c1ccccc1

AAR-POS-0daf6b7e-35
0.159

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Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-36
0.157

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Nc1cc2cccc(C(=O)Sc3cncc(Br)c3)c2c(N)n1

JON-UIO-d041ac75-7
0.157

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.156

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O=S1(=O)C=CC(NCc2ccccc2)C1

MAK-UNK-752736de-12
0.156

View
O=C(CCNC(=O)c1conc1CCl)c1ccccc1

MAR-TRE-a78003aa-29
0.156

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.155

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Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-57d71107-1
0.155

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Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-3ab97369-17
0.155

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N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.154

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Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.154

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.153

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O=S1(=O)C=NC(c2ccccc2)C1

MAK-UNK-942dcb71-14
0.153

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O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1

MAK-UNK-194150d3-7
0.152

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.152

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c1ccc(CCSSc2ncc[nH]2)cc1

ANT-OPE-7b1b1664-1
0.152

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Nc1ccc(NC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)cn1

MAR-TRE-f6f5f473-90
0.151

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O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccccc2O)cc1

TER-UNK-b9d4d16f-5
0.151

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O=C(CCc1c[nH]nn1)NC(Cn1cccn1)c1ccccc1

LON-WEI-8f408cad-6
0.151

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Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCCC2=O)cn1

MAR-TRE-f6f5f473-8
0.151

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c1ccc(OC2CN(Cc3c[nH]cn3)C2)cc1

JAR-KUA-672ec752-2
0.151

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Nc1ccn(C2CSC(CO)O2)c(=O)n1

MAR-TRE-ebcc4ad6-23
0.151

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Nc1ccn([C@H]2CS[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-84
0.151

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Nc1ccnc(N2CCC3(CC2)CN(C(=O)Cc2cccs2)CCO3)n1

MAR-TRE-dab8f6ea-4
0.151

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2)no1

MAR-TRE-4f781e27-51
0.150

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O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-1
0.150

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.150

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CCc1ncnc(N)c1C#CCNCCc1ccccc1

MAK-UNK-194150d3-15
0.150

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N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.149

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.149

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.149

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.149

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.149

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Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1

MAN-UBA-b9580c3f-1
0.149

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-13f611db-2
0.149

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NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1

DUN-NEW-f8ce3686-1
0.149

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-3ab97369-14
0.149

View
NC(=O)c1cc(C(=O)c2ccccc2)cc2nc3c(C(=O)O)cccc3nc12

BER-UNK-c44c38d5-3
0.148

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CCC(=O)NC[C@@H]1C[C@H]1c1ccccc1

ANT-OPE-6a16a9ad-1
0.147

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O=C(OCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-75
0.147

View
O=c1[nH]nc2c(-c3nc(-c4ccccc4)no3)cccn12

KOV-VNK-5e1a909f-51
0.146

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Cc1cc(N2CCn3c(nc4ccccc43)C2)ccc1N

MAT-POS-ea426761-102
0.146

View
NCc1cncc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCC[C@@H]32)c1

RAI-NOV-2f6a9876-3
0.146

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O=S1(=O)C=CC(Nc2ccccc2)C1

MAK-UNK-752736de-10
0.145

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.145

View
CC(N)c1cn(-c2ccccc2)nn1

MAT-POS-162a9720-1
0.145

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Cc1ccncc1Nc1cccc(N)n1

MIH-UNI-3396182e-1
0.145

View
O=C1N(c2ccccc2)CCCCN1c1cccnc1

DAR-DIA-fc970077-10
0.145

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O=C1N(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-6
0.145

View
O=C(NCS(=O)(=O)c1ccccc1)c1conc1CCl

MAR-TRE-a78003aa-78
0.145

View
O=C1C(c2ccccc2)OCCN1c1cccnc1

DAR-DIA-fc970077-8
0.145

View
O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.145

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CC(C)CC(=O)NC(c1ccco1)c1c(O)ccc2ccccc12

MAR-LAB-ff9967db-6
0.145

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CC(C)CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12

MAR-LAB-ff9967db-13
0.145

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.145

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COc1cc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-3e4e6814-44
0.144

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CC(C)NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-65
0.144

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COC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)o1

MAR-TRE-74c6519b-89
0.144

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CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-1
0.143

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CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.143

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Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.143

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Cc1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-67513f76-44
0.143

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CCCn1c(=O)n(CCC(=O)Nc2ccc(N)nc2)c2ccccc21

MAR-TRE-d0525fbf-82
0.143

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O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.143

View
O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-4d77710c-72
0.143

View
O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-5e7d1b3e-72
0.143

View
O=c1oc(Nc2ccccc2)nc2ccccc12

MAT-POS-ea426761-13
0.143

View
N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.143

View
COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1

BAR-COM-4e090d3a-36
0.143

View
N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.143

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-3
0.143

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Cn1c(O)c(/N=N/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-7
0.143

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CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O

MAR-TRE-ebcc4ad6-12
0.143

View
Cc1nnc(C(N2CCC=C(F)C2)S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-3
0.141

View
COc1cncc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12

CAR-INS-33b3c115-4
0.141

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Cc1nc(N)nc(C)c1CC(=O)N1CCOCC1CC(=O)Nc1ccccc1

MAR-TRE-dab8f6ea-3
0.141

View
Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1

BAR-COM-4e090d3a-38
0.141

View
Nc1cccc(OCc2ccccc2)c1

MAT-POS-162a9720-7
0.141

View
O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.140

View
Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cn1

MAR-TRE-3e4e6814-23
0.140

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.140

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.139

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Discussion:

Contributor: Mark Calmiano, UCB - Tue, 04 Aug 2020 13:01:53 +0000