PUBCHEM-ZINC05159567

MMsINC code: MMs03215382

• Type: Neutral
• Formula: C₉H₁₄N₃O₆P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1C(N)C(=O)N)(O)(O)=O
• InChI: InChI=1/C9H14N3O6P/c1-4-8(13)6(7(10)9(11)14)5(2-12-4)3-18-19(15,16)17/h2,7,13H,3,10H2,1H3,(H2,11,14)(H2,15,16,17)/t7-/m1/s1

Potential Energy
Epot(MMFF94)=6.65348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.2 g/mol
• logS: 0.18368
• SlogP: -1.66098
• Reactive groups: 0

Topological Properties

• Globularity: 0.151701
• Sterimol/B1: 2.34496
• Sterimol/B2: 3.69476
• Sterimol/B3: 3.9914
• Sterimol/B4: 7.42983
• Sterimol/L: 12.9913

Surface and Volume Properties

• Accessible surface: 479.658
• Positive charged surface: 299.771
• Negative charged surface: 179.887
• Volume: 232.875
• Hydrophobic surface: 120.28
• Hydrophilic surface: 359.378

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

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