Molecule Details

ANT-OPE-6e66bf84-2 View Submission
CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1
MW: 325.14
Fraction sp3: 0.28
HBA: 5
HBD: 1
Rotatable Bonds: 6
TPSA: 72.81
cLogP: 2.81
Covalent Warhead: ✗
Covalent Fragment: ✗

imine

Oxygen-nitrogen single bond

Singel acyclic N-O bonds

Filter89_hydroxylamine

acyclic NO not nitro

Oxime

Nitrosone_not_nitro

O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1

ANT-OPE-6e66bf84-1
0.803

View
O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.653

View
O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.494

View
N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.487

View
O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.458

View
N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.415

View
CCC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-11
0.407

View
O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.384

View
O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-2
0.382

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

DAR-DIA-23aa0b97-16
0.370

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

EDG-MED-0da5ad92-2
0.366

View
O=C(Cc1cncnc1)Nc1cccc(CC2CCC(=O)N2)c1

RAL-MED-2de63afb-8
0.359

View
C[C@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-16
0.359

View
C[C@@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-15
0.359

View
COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1

CHA-MCP-85291e1d-3
0.359

View
O=C(Cc1cncnc1)Nc1cccc(CC2CC(=O)N2)c1

RAL-MED-2de63afb-7
0.356

View
COc1cccc(NC(=O)Cc2cccc(CS(N)(=O)=O)c2)c1

CHA-MCP-85291e1d-6
0.356

View
Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-7
0.354

View
Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1

BRU-LEF-c49414a7-1
0.354

View
O=C(Cc1cncnc1)Nc1cccc([C@H]2NCCNC2=O)c1

ADA-UCB-b1b30a00-3
0.351

View
O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.349

View
O=C1CC(c2cccc(NC(=O)Cc3cncnc3)c2)CN1

RAL-MED-2de63afb-3
0.348

View
O=C1CC(Oc2cccc(NC(=O)C(=O)c3cncnc3)c2)N1

RAL-MED-2de63afb-4
0.348

View
O=C(Cc1cncnc1)Nc1cccc(CC2CNC(=O)N2)c1

RAL-MED-2de63afb-13
0.344

View
O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.342

View
C=CC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-9
0.341

View
Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.340

View
O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1

ERI-UCB-ce40166b-4
0.340

View
O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.338

View
O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.338

View
O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.337

View
N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.333

View
Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.333

View
CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1

BAR-COM-4e090d3a-53
0.333

View
N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.330

View
C/C=C/C(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-10
0.330

View
N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.329

View
O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.329

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

MAR-TRE-3e4e6814-79
0.327

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

CHA-MCP-85291e1d-1
0.326

View
Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.326

View
O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.326

View
CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.326

View
NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.326

View
N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.322

View
CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.322

View
O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.322

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

CHA-MCP-85291e1d-5
0.322

View
CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.321

View
N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.319

View
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.317

View
O=C(Cc1cccnc1Cl)Nc1cccc(OCCc2ccccc2)c1

BAR-COM-4e090d3a-15
0.317

View
O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-14
0.316

View
CNc1cccc(CC(=O)Nc2cnccc2C2CC2)c1

ALP-POS-95b75b4d-10
0.316

View
COc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-74c6519b-88
0.315

View
N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.315

View
O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1

BAR-COM-4e090d3a-11
0.312

View
COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.311

View
COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.311

View
Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.310

View
O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.310

View
N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.309

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

MAR-TRE-2fd8122f-39
0.309

View
COc1cccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)c1

MAR-TRE-2fd8122f-87
0.308

View
O=C(Cc1cccnc1Br)Nc1cccc(OCCn2cncn2)c1

BAR-COM-4e090d3a-35
0.308

View
COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.308

View
NS(=O)(=O)Cc1cccc(NC(=O)N(CC(=O)NC2CC2)c2cccnc2)c1

SIM-SYN-a98e6a07-3
0.308

View
Cc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-1
0.307

View
C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O

BAR-COM-21d20d65-2
0.306

View
COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

MAR-TRE-f5c2d31c-97
0.304

View
C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cccnc1

TRY-UNI-69298daf-5
0.304

View
COc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-5
0.304

View
Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.303

View
C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-57
0.303

View
N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1

DAR-DIA-23aa0b97-18
0.303

View
CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

WIL-UNI-5578df48-25
0.303

View
COc1cccc(CSc2nc(CC(=O)Nc3cccnc3)cc(=O)[nH]2)c1

MAR-TRE-74c6519b-19
0.303

View
CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.303

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.302

View
NC(=O)NC(=O)Cc1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-28
0.301

View
O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.301

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-7
0.301

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

WIL-MOD-03b86a88-1
0.301

View
COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-2
0.301

View
COC(=O)C1C(=O)C[C@@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-1
0.301

View
O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.300

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

MAR-TRE-2fd8122f-30
0.300

View
COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1

MAR-TRE-3e4e6814-8
0.300

View
Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.299

View
C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.299

View
O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.299

View
Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.298

View
CCc1cccc(NC(=O)Cc2cn(CCOC)c3ncccc23)c1

MAR-TRE-3159af1a-47
0.298

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.298

View
O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.298

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.298

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cc[nH]c(=O)c1

BEN-DND-b89db3f2-3
0.297

View
O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.297

View
O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.297

View
O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.296

View

Discussion:

Contributor: Anthony Sama, OpenSourceMycetoma - Tue, 16 Jun 2020 21:52:37 +0000