IBS-ZINC02097682

MMsINC code: MMs01784026

• Type: Neutral
• Formula: C₁₆H₁₉N₅O₈
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=60.9195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.355 g/mol
• logS: -2.51987
• SlogP: -1.0079
• Reactive groups: 0

Topological Properties

• Globularity: 0.199836
• Sterimol/B1: 2.3922
• Sterimol/B2: 5.06793
• Sterimol/B3: 5.288
• Sterimol/B4: 8.08355
• Sterimol/L: 16.3347

Surface and Volume Properties

• Accessible surface: 627.819
• Positive charged surface: 391.831
• Negative charged surface: 235.988
• Volume: 341.75
• Hydrophobic surface: 339.162
• Hydrophilic surface: 288.657

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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