{5-carbamimidoyl-2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)methyl]-1H-1,3-benzodiazol-1-yl}zinc

• ChemBase ID: 3638
• Molecular Formular: C17H15N8Zn
• Molecular Mass: 396.7346
• Monoisotopic Mass: 395.07110952
• SMILES: NC(=N)c1cc2c(cc1)n([Zn])c(Cc1[nH]c3ccc(cc3n1)C(=N)N)n2
• Canonical SMILES: NC(=N)c1ccc2c(c1)nc([nH]2)Cc1nc2c(n1[Zn])ccc(c2)C(=N)N
• InChI: InChI=1S/C17H15N8.Zn/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15;/h1-6H,7H2,(H7-,18,19,20,21,22,23,24,25);/q-1;+1
• InChIKey: NHAOJPLQSVZMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-carbamimidoyl-2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)methyl]-1H-1,3-benzodiazol-1-yl}zinc
• IUPAC Traditional name: {5-carbamimidoyl-2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)methyl]-1,3-benzodiazol-1-yl}zinc
• Synonyms: Bis(5-Amidino-Benzimidazolyl)Methane Zinc

Database IDs

• PubChem SID: 46507506; 160967076
• PubChem CID: 46936860

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.5589364
• LogD (pH = 7.4): -3.2312443
• Log P: 1.792
• Molar Refractivity: 115.7752 cm^3
• Polarizability: 40.2812 Å^3
• Polar Surface Area: 143.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.79
• LOG S: -3.13
• Solubility (Water): 2.94e-01 g/l

DETAILS

DrugBank - DB04008

Drug information: experimental