NCID-ZINC05208676

MMsINC code: MMs02449122

• Type: Neutral
• Formula: C₁₃H₂₀N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2NCCCC
• InChI: InChI=1/C13H20N6O4/c1-2-3-4-14-11-8-12(16-6-15-11)19(18-17-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H,14,15,16)/t7-,9+,10-,13-/m0/s1

Potential Energy
Epot(MMFF94)=87.32 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.341 g/mol
• logS: -1.43454
• SlogP: -0.8597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0423202
• Sterimol/B1: 2.95172
• Sterimol/B2: 3.23839
• Sterimol/B3: 4.0876
• Sterimol/B4: 6.05571
• Sterimol/L: 18.8401

Surface and Volume Properties

• Accessible surface: 582.98
• Positive charged surface: 431.842
• Negative charged surface: 151.139
• Volume: 290.375
• Hydrophobic surface: 281.211
• Hydrophilic surface: 301.769

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1