NCID-ZINC05811571

MMsINC code: MMs02500909

• Type: Neutral
• Formula: C₁₀H₁₇N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1nnnc1NCC(OCC)=O
• InChI: InChI=1/C10H17N5O6/c1-2-20-6(17)3-11-10-12-13-14-15(10)9-8(19)7(18)5(4-16)21-9/h5,7-9,16,18-19H,2-4H2,1H3,(H,11,12,14)/t5-,7+,8+,9-/m0/s1

Potential Energy
Epot(MMFF94)=105.397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.275 g/mol
• logS: 0.07236
• SlogP: -2.6449
• Reactive groups: 1

Topological Properties

• Globularity: 0.0677399
• Sterimol/B1: 2.81373
• Sterimol/B2: 3.79841
• Sterimol/B3: 3.98957
• Sterimol/B4: 5.98881
• Sterimol/L: 16.6263

Surface and Volume Properties

• Accessible surface: 540.878
• Positive charged surface: 366.672
• Negative charged surface: 140.62
• Volume: 256.25
• Hydrophobic surface: 275.852
• Hydrophilic surface: 265.026

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: 1
• Oprea's lead like rule: 1