PUBCHEM-ZINC04556567

MMsINC code: MMs03133548

• Type: Neutral
• Formula: C₁₃H₁₉N₃O₅
• SMILES: O1C(CO)C(O)CC1N1C=CC(=NC1=O)NC(=O)C(C)C
• InChI: InChI=1/C13H19N3O5/c1-7(2)12(19)14-10-3-4-16(13(20)15-10)11-5-8(18)9(6-17)21-11/h3-4,7-9,11,17-18H,5-6H2,1-2H3,(H,14,15,19,20)/t8-,9+,11-/m1/s1

Potential Energy
Epot(MMFF94)=51.4279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.311 g/mol
• logS: -1.16894
• SlogP: -0.4254
• Reactive groups: 0

Topological Properties

• Globularity: 0.0785053
• Sterimol/B1: 2.86028
• Sterimol/B2: 4.00336
• Sterimol/B3: 4.65244
• Sterimol/B4: 5.20552
• Sterimol/L: 15.4384

Surface and Volume Properties

• Accessible surface: 531.072
• Positive charged surface: 365.922
• Negative charged surface: 165.15
• Volume: 268.125
• Hydrophobic surface: 301.06
• Hydrophilic surface: 230.012

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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