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C18H17N5O3 | Cheminformatics
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N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

Molecular Formula : C18H17N5O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is a drug-like molecule.

MolName : N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

MolecularFormula : C18H17N5O3

Smiles : [O-][N+](c1ccc(/C=N\NC(c(cccc2)c2C2=NCCCN2)=O)cc1)=O

InChI : InChI=1S/C18H17N5O3/c24-18(22-21-12-13-6-8-14(9-7-13)23(25)26)16-5-2-1-4-15(16)17-19-10-3-11-20-17/h1-2,4-9,12H,3,10-11H2,(H,19,20)(H,22,24)

InChIK : RAUHRBHRYKKFBX-UHFFFAOYSA-N

TotalMolweight : 351.365

Molweight : 351.365

MonoisotopicMass : 351.13314

CLogP : 1.9339

CLogS : -4.658

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 272.87

Relative PSA : 0.32763

PolarSurfaceArea : 111.67

Druglikeness : 0.52247

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.61538

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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1 - N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
2 - N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
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