NCID-ZINC05372822

MMsINC code: MMs02456555

• Type: Neutral
• Formula: C₁₂H₂₀N₈O₂
• SMILES: O=C(NCCC(N)=N)c1n(cc(NC(=O)CNC(N)=N)c1)C
• InChI: InChI=1/C12H20N8O2/c1-20-6-7(19-10(21)5-18-12(15)16)4-8(20)11(22)17-3-2-9(13)14/h4,6H,2-3,5H2,1H3,(H3,13,14)(H,17,22)(H,19,21)(H4,15,16,18)

Potential Energy
Epot(MMFF94)=-11.909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.346 g/mol
• logS: -0.90503
• SlogP: -1.13826
• Reactive groups: 1

Topological Properties

• Globularity: 0.00893482
• Sterimol/B1: 2.45255
• Sterimol/B2: 2.53526
• Sterimol/B3: 3.29161
• Sterimol/B4: 9.03339
• Sterimol/L: 17.3307

Surface and Volume Properties

• Accessible surface: 588.572
• Positive charged surface: 426.347
• Negative charged surface: 162.225
• Volume: 286.75
• Hydrophobic surface: 212.748
• Hydrophilic surface: 375.824

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0