NCID-ZINC05352169

MMsINC code: MMs02454232

• Type: Neutral
• Formula: C₁₃H₂₁N₇O₄
• SMILES: O1C(CO)C(O)C(O)C1n1nnc2c1nc(nc2NCCCC)N
• InChI: InChI=1/C13H21N7O4/c1-2-3-4-15-10-7-11(17-13(14)16-10)20(19-18-7)12-9(23)8(22)6(5-21)24-12/h6,8-9,12,21-23H,2-5H2,1H3,(H3,14,15,16,17)/t6-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=71.2848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.356 g/mol
• logS: -1.75716
• SlogP: -1.2775
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487284
• Sterimol/B1: 2.50989
• Sterimol/B2: 3.97159
• Sterimol/B3: 4.04983
• Sterimol/B4: 7.7056
• Sterimol/L: 17.9454

Surface and Volume Properties

• Accessible surface: 594.629
• Positive charged surface: 447.985
• Negative charged surface: 146.644
• Volume: 297.5
• Hydrophobic surface: 255.752
• Hydrophilic surface: 338.877

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