PUBCHEM-ZINC05159565

MMsINC code: MMs03215379

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-9.3555 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: 0.149467
• Sterimol/B1: 2.52471
• Sterimol/B2: 3.70746
• Sterimol/B3: 4.00028
• Sterimol/B4: 7.48239
• Sterimol/L: 12.9799

Surface and Volume Properties

• Accessible surface: 477.098
• Positive charged surface: 290.678
• Negative charged surface: 186.42
• Volume: 232.375
• Hydrophobic surface: 121.048
• Hydrophilic surface: 356.05

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