PUBCHEM-ZINC06425984

MMsINC code: MMs03725530

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₆
• SMILES: OC1C(O)CN(CC1O)c1nc2N(C=C(C(O)=O)C(=O)c2cc1)CC
• InChI: InChI=1/C16H19N3O6/c1-2-18-5-9(16(24)25)13(22)8-3-4-12(17-15(8)18)19-6-10(20)14(23)11(21)7-19/h3-5,10-11,14,20-21,23H,2,6-7H2,1H3,(H,24,25)/t10-,11+,14-

Potential Energy
Epot(MMFF94)=120.778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.343 g/mol
• logS: -1.20426
• SlogP: -1.0246
• Reactive groups: 1

Topological Properties

• Globularity: 0.052574
• Sterimol/B1: 2.39357
• Sterimol/B2: 2.4764
• Sterimol/B3: 4.27683
• Sterimol/B4: 7.94466
• Sterimol/L: 15.7099

Surface and Volume Properties

• Accessible surface: 552.498
• Positive charged surface: 375.219
• Negative charged surface: 177.279
• Volume: 302.625
• Hydrophobic surface: 243.869
• Hydrophilic surface: 308.629

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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