PUBCHEM-ZINC04830500

MMsINC code: MMs03176699

• Type: Neutral
• Formula: C₁₃H₁₆N₄O₅
• SMILES: O1C(CO)C(OC(=O)C)C(O)C1n1c2ncnc(N)c2cc1
• InChI: InChI=1/C13H16N4O5/c1-6(19)21-10-8(4-18)22-13(9(10)20)17-3-2-7-11(14)15-5-16-12(7)17/h2-3,5,8-10,13,18,20H,4H2,1H3,(H2,14,15,16)/t8-,9-,10+,13+/m1/s1

Potential Energy
Epot(MMFF94)=91.4303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.294 g/mol
• logS: -1.92351
• SlogP: -0.7087
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731815
• Sterimol/B1: 2.96892
• Sterimol/B2: 3.23376
• Sterimol/B3: 4.3469
• Sterimol/B4: 5.89861
• Sterimol/L: 15.4121

Surface and Volume Properties

• Accessible surface: 508.525
• Positive charged surface: 340.494
• Negative charged surface: 162.045
• Volume: 263.875
• Hydrophobic surface: 238.014
• Hydrophilic surface: 270.511

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1