NCID-ZINC04403891

MMsINC code: MMs02384964

• Type: Neutral
• Formula: C₁₈H₂₆N₁₀O₃
• SMILES: O=C(Nc1cc(n(c1)C)C(=O)NCCC(N)=N)c1n(cc(NC(=O)CNC(N)=N)c1)C
• InChI: InChI=1/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)

Potential Energy
Epot(MMFF94)=5.26056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.473 g/mol
• logS: -1.36517
• SlogP: -0.18826
• Reactive groups: 1

Topological Properties

• Globularity: 0.00449959
• Sterimol/B1: 2.33273
• Sterimol/B2: 2.79686
• Sterimol/B3: 4.90342
• Sterimol/B4: 7.73931
• Sterimol/L: 23.4876

Surface and Volume Properties

• Accessible surface: 757.579
• Positive charged surface: 551.523
• Negative charged surface: 206.057
• Volume: 394.875
• Hydrophobic surface: 330.607
• Hydrophilic surface: 426.972

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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