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2-(8-anilino-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-12-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

Formula:C21H14N10O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-(8-anilino-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-12-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is not a drug-like molecule.
MolName2-(8-anilino-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-12-yl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
MolecularFormulaC21H14N10O6
Smiles[O-][N+](c1c(/C=N\NC(Cc2nnc3n2c2nonc2nc3Nc2ccccc2)=O)cc2OCOc2c1)=O
InChIInChI=1S/C21H14N10O6/c32-17(26-22-9-11-6-14-15(36-10-35-14)7-13(11)31(33)34)8-16-25-27-20-18(23-12-4-2-1-3-5-12)24-19-21(30(16)20)29-37-28-19/h1-7,9H,8,10H2,(H,26,32)(H,23,24,28)
InChIKOCFFAEHDONCAJI-UHFFFAOYSA-N
TotalMolweight502.406
Molweight502.406
MonoisotopicMass502.10978
CLogP2.0582
CLogS-8.194
H Acceptors16
H Donors2
TotalSurfaceArea359.24
Relative PSA0.48658
PolarSurfaceArea199.77
Druglikeness0.58667
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.51351
Fragments1
Non HAtoms37
NonCHAtoms16
Electronegative Atoms16
Rotatable Bond7
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms24
Sp3Atoms5
Symmetricatoms2
Aromatic Nitrogens6
BasicNitrogens1
AcidicOxygens1
StereoCon

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