NCID-ZINC05706879

MMsINC code: MMs02487687

• 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)=-36.1869 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: 0.0457423
• Sterimol/B1: 2.73819
• Sterimol/B2: 3.27631
• Sterimol/B3: 4.85982
• Sterimol/B4: 8.02722
• Sterimol/L: 15.8444

Surface and Volume Properties

• Accessible surface: 629.705
• Positive charged surface: 455.663
• Negative charged surface: 174.042
• Volume: 311.375
• Hydrophobic surface: 168.399
• Hydrophilic surface: 461.306

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