PUBCHEM-ZINC04517519

MMsINC code: MMs03127397

• Type: Neutral
• Formula: C₁₄H₁₇N₅O₆
• SMILES: O1C(CO)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C14H17N5O6/c1-6(21)23-10-8(3-20)25-14(11(10)24-7(2)22)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,20H,3H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=84.6201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.319 g/mol
• logS: -2.19882
• SlogP: -0.7429
• Reactive groups: 0

Topological Properties

• Globularity: 0.353424
• Sterimol/B1: 2.13088
• Sterimol/B2: 3.75192
• Sterimol/B3: 6.73047
• Sterimol/B4: 7.55106
• Sterimol/L: 12.9621

Surface and Volume Properties

• Accessible surface: 551.596
• Positive charged surface: 382.74
• Negative charged surface: 168.856
• Volume: 297.375
• Hydrophobic surface: 275.908
• Hydrophilic surface: 275.688

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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