PUBCHEM-ZINC05523326

MMsINC code: MMs03296726

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC(=O)CCC)c2nc1
• InChI: InChI=1/C14H19N5O5/c1-2-3-8(21)18-12-9-13(16-5-15-12)19(6-17-9)14-11(23)10(22)7(4-20)24-14/h5-7,10-11,14,20,22-23H,2-4H2,1H3,(H,15,16,18,21)/t7-,10-,11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=87.4683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.336 g/mol
• logS: -2.16824
• SlogP: -0.7281
• Reactive groups: 0

Topological Properties

• Globularity: 0.025091
• Sterimol/B1: 2.84011
• Sterimol/B2: 3.21007
• Sterimol/B3: 3.93462
• Sterimol/B4: 5.67416
• Sterimol/L: 18.7638

Surface and Volume Properties

• Accessible surface: 579.661
• Positive charged surface: 454.702
• Negative charged surface: 124.959
• Volume: 296.875
• Hydrophobic surface: 291.222
• Hydrophilic surface: 288.439

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: 0
• Oprea's lead like rule: 1