NCID-ZINC01734469

MMsINC code: MMs02356806

• Type: Neutral
• Formula: C₁₄H₁₈N₆O₆
• SMILES: O1C(C(=O)NCC(OCC)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C14H18N6O6/c1-2-25-6(21)3-16-13(24)10-8(22)9(23)14(26-10)20-5-19-7-11(15)17-4-18-12(7)20/h4-5,8-10,14,22-23H,2-3H2,1H3,(H,16,24)(H2,15,17,18)/t8-,9+,10-,14+/m1/s1

Potential Energy
Epot(MMFF94)=92.1713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.334 g/mol
• logS: -2.07317
• SlogP: -2.1975
• Reactive groups: 1

Topological Properties

• Globularity: 0.0228166
• Sterimol/B1: 2.55122
• Sterimol/B2: 3.35049
• Sterimol/B3: 3.86933
• Sterimol/B4: 5.36936
• Sterimol/L: 20.6598

Surface and Volume Properties

• Accessible surface: 609.965
• Positive charged surface: 459.229
• Negative charged surface: 150.736
• Volume: 313.5
• Hydrophobic surface: 261.413
• Hydrophilic surface: 348.552

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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