PUBCHEM-ZINC06293870

MMsINC code: MMs03661447

• Type: Neutral
• Formula: C₁₄H₁₈N₄O₆
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1nnc2c1cccc2NC(=O)C
• InChI: InChI=1/C14H18N4O6/c1-6(20)15-7-3-2-4-8-10(7)16-17-18(8)14-13(23)12(22)11(21)9(5-19)24-14/h2-4,9,11-14,19,21-23H,5H2,1H3,(H,15,20)/t9-,11+,12+,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=135.846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.32 g/mol
• logS: -0.62217
• SlogP: -1.5424
• Reactive groups: 0

Topological Properties

• Globularity: 0.123317
• Sterimol/B1: 3.00907
• Sterimol/B2: 3.72494
• Sterimol/B3: 4.93991
• Sterimol/B4: 6.35768
• Sterimol/L: 15.3887

Surface and Volume Properties

• Accessible surface: 545.931
• Positive charged surface: 355.654
• Negative charged surface: 190.277
• Volume: 286
• Hydrophobic surface: 287.255
• Hydrophilic surface: 258.676

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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