NCID-ZINC05492933

MMsINC code: MMs02466369

• Type: Neutral
• Formula: C₁₅H₁₈N₄O₈
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)CC(CC(O)=O)C(O)=O
• InChI: InChI=1/C15H18N4O8/c20-3-8-11(23)12(24)14(27-8)19-5-18-10-7(16-4-17-13(10)19)1-6(15(25)26)2-9(21)22/h4-6,8,11-12,14,20,23-24H,1-3H2,(H,21,22)(H,25,26)/t6-,8-,11+,12+,14-/m0/s1

Potential Energy
Epot(MMFF94)=102.449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.329 g/mol
• logS: -0.74857
• SlogP: -1.74873
• Reactive groups: 0

Topological Properties

• Globularity: 0.0899886
• Sterimol/B1: 2.51422
• Sterimol/B2: 3.40769
• Sterimol/B3: 4.22234
• Sterimol/B4: 7.64355
• Sterimol/L: 16.5996

Surface and Volume Properties

• Accessible surface: 597.464
• Positive charged surface: 448.612
• Negative charged surface: 148.852
• Volume: 315.25
• Hydrophobic surface: 249.592
• Hydrophilic surface: 347.872

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• 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: 1
• Oprea's lead like rule: 1