PUBCHEM-ZINC05224070

MMsINC code: MMs03225230

• Type: Neutral
• Formula: C₁₃H₂₀N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NCCOC
• InChI: InChI=1/C13H20N6O5/c1-23-3-2-15-13-18-7-10(14)16-5-17-11(7)19(13)12-9(22)8(21)6(4-20)24-12/h5-6,8-9,12,20-22H,2-4H2,1H3,(H,15,18)(H2,14,16,17)/t6-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=111.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.34 g/mol
• logS: -1.50352
• SlogP: -1.8262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0793202
• Sterimol/B1: 2.51708
• Sterimol/B2: 3.75802
• Sterimol/B3: 4.67499
• Sterimol/B4: 8.4599
• Sterimol/L: 15.2094

Surface and Volume Properties

• Accessible surface: 562.034
• Positive charged surface: 481.762
• Negative charged surface: 80.2718
• Volume: 296
• Hydrophobic surface: 275.629
• Hydrophilic surface: 286.405

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 1