PUBCHEM-ZINC05930304

MMsINC code: MMs03449025

• Type: Neutral
• Formula: C₁₀H₁₄N₃O₇P
• SMILES: P(OCc1cnc(C)c(O)c1/C(=N\CC(O)=O)/N)(O)(O)=O
• InChI: InChI=1/C10H14N3O7P/c1-5-9(16)8(10(11)13-3-7(14)15)6(2-12-5)4-20-21(17,18)19/h2,16H,3-4H2,1H3,(H2,11,13)(H,14,15)(H2,17,18,19)

Potential Energy
Epot(MMFF94)=-7.95619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.21 g/mol
• logS: 0.02049
• SlogP: -1.30898
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941443
• Sterimol/B1: 2.17821
• Sterimol/B2: 3.13435
• Sterimol/B3: 3.85212
• Sterimol/B4: 9.50108
• Sterimol/L: 14.6099

Surface and Volume Properties

• Accessible surface: 523.84
• Positive charged surface: 329.927
• Negative charged surface: 193.913
• Volume: 255.875
• Hydrophobic surface: 184.215
• Hydrophilic surface: 339.625

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1