PUBCHEM-ZINC05386536

MMsINC code: MMs03255018

• Type: Neutral
• Formula: C₁₆H₁₉N₅O₆
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1c2c(nc1)ncnc2NCc1occc1
• InChI: InChI=1/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-15-10(21)14(18-6-19-15)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11+,12+,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=87.0367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.357 g/mol
• logS: -2.35519
• SlogP: -0.6343
• Reactive groups: 0

Topological Properties

• Globularity: 0.230604
• Sterimol/B1: 2.7119
• Sterimol/B2: 3.56305
• Sterimol/B3: 4.99061
• Sterimol/B4: 8.91118
• Sterimol/L: 12.8538

Surface and Volume Properties

• Accessible surface: 551.951
• Positive charged surface: 382.645
• Negative charged surface: 169.306
• Volume: 319.75
• Hydrophobic surface: 293.473
• Hydrophilic surface: 258.478

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1