NCID-ZINC05706877

MMsINC code: MMs02487683

• Type: Neutral
• Formula: C₁₂H₂₆N₈O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCNC(N)=N)CCCNC(N)=N
• InChI: InChI=1/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=-38.7042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.393 g/mol
• logS: -0.89847
• SlogP: -2.59036
• Reactive groups: 0

Topological Properties

• Globularity: 0.0816988
• Sterimol/B1: 2.71944
• Sterimol/B2: 4.06861
• Sterimol/B3: 5.98015
• Sterimol/B4: 7.34748
• Sterimol/L: 18.7566

Surface and Volume Properties

• Accessible surface: 625.753
• Positive charged surface: 456.23
• Negative charged surface: 169.523
• Volume: 311.625
• Hydrophobic surface: 171.128
• Hydrophilic surface: 454.625

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0