[5-(diaminomethyl)-2-[5-(diaminomethyl)-1,3-benzodiazole-2-carbonyl]-1H-1,3-benzodiazol-1-yl]zinc

• ChemBase ID: 3121
• Molecular Formular: C17H17N8OZn
• Molecular Mass: 414.74988
• Monoisotopic Mass: 413.0816742
• SMILES: NC(N)c1cc2c(cc1)n([Zn])c(n2)C(=O)c1[nH]c2ccc(cc2n1)C(N)N
• Canonical SMILES: NC(c1ccc2c(c1)nc([nH]2)C(=O)c1nc2c(n1[Zn])ccc(c2)C(N)N)N
• InChI: InChI=1S/C17H18N8O.Zn/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17;/h1-6,14-15H,18-21H2,(H2,22,23,24,25,26);/q;+1/p-1
• InChIKey: BBPYGNIUWPAIHI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(diaminomethyl)-2-[5-(diaminomethyl)-1,3-benzodiazole-2-carbonyl]-1H-1,3-benzodiazol-1-yl]zinc
• IUPAC Traditional name: [5-(diaminomethyl)-2-[5-(diaminomethyl)-1,3-benzodiazole-2-carbonyl]-1,3-benzodiazol-1-yl]zinc
• Synonyms: Bis(5-Amidino-Benzimidazolyl)Methanone Zinc

Database IDs

• PubChem SID: 46507713; 160966565
• PubChem CID: 46936677

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.7657142
• LogD (pH = 7.4): -0.07836946
• Log P: 0.7367
• Molar Refractivity: 95.6419 cm^3
• Polarizability: 42.987976 Å^3
• Polar Surface Area: 164.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.36
• LOG S: -2.7
• Solubility (Water): 8.33e-01 g/l

DETAILS

DrugBank - DB03443

Drug information: experimental