PUBCHEM-ZINC05386526

MMsINC code: MMs03255004

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1c2c(nc1)ncnc2N
• InChI: InChI=1/C11H15N5O5/c12-9-5-10(14-2-13-9)15-3-16(5)11-8(20)7(19)6(18)4(1-17)21-11/h2-4,6-8,11,17-20H,1H2,(H2,12,13,14)/t4-,6+,7+,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=72.0793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -0.76014
• SlogP: -2.5236
• Reactive groups: 0

Topological Properties

• Globularity: 0.196138
• Sterimol/B1: 2.37591
• Sterimol/B2: 3.7548
• Sterimol/B3: 4.54888
• Sterimol/B4: 6.11521
• Sterimol/L: 12.2384

Surface and Volume Properties

• Accessible surface: 445.647
• Positive charged surface: 342.372
• Negative charged surface: 103.275
• Volume: 242.75
• Hydrophobic surface: 148.839
• Hydrophilic surface: 296.808

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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