NCID-ZINC01567048

MMsINC code: MMs02228162

• Type: Neutral
• Formula: C₂₀H₂₀N₆O₆
• SMILES: O=C1NC(=Nc2c1nc(cc2)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H20N6O6/c21-20-25-13-6-5-12(23-16(13)18(30)26-20)9-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)7-8-15(27)28/h1-6,14,22H,7-9H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,25,26,30)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=67.2307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.416 g/mol
• logS: -2.97222
• SlogP: 0.6975
• Reactive groups: 0

Topological Properties

• Globularity: 0.0352253
• Sterimol/B1: 2.31822
• Sterimol/B2: 2.74606
• Sterimol/B3: 5.31072
• Sterimol/B4: 7.97051
• Sterimol/L: 21.5313

Surface and Volume Properties

• Accessible surface: 724.131
• Positive charged surface: 439.387
• Negative charged surface: 284.744
• Volume: 379.5
• Hydrophobic surface: 302.804
• Hydrophilic surface: 421.327

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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