PUBCHEM-ZINC01078615

MMsINC code: MMs02765517

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₅
• SMILES: O1C(CO)C(O)C(OC)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=59.7836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.246 g/mol
• logS: -0.41759
• SlogP: -1.614
• Reactive groups: 0

Topological Properties

• Globularity: 0.123824
• Sterimol/B1: 2.15694
• Sterimol/B2: 3.68752
• Sterimol/B3: 3.80697
• Sterimol/B4: 8.67164
• Sterimol/L: 11.8354

Surface and Volume Properties

• Accessible surface: 449.586
• Positive charged surface: 324.99
• Negative charged surface: 124.596
• Volume: 220.625
• Hydrophobic surface: 207.743
• Hydrophilic surface: 241.843

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