PUBCHEM-ZINC05113864

MMsINC code: MMs03201970

• Type: Neutral
• Formula: C₆H₁₅N₄O₅P
• SMILES: P(O)(O)(=O)N\C(=N/CCCC(N)C(O)=O)\N
• InChI: InChI=1/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=-75.1763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 254.183 g/mol
• logS: 0.66177
• SlogP: -2.8947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0926209
• Sterimol/B1: 2.77847
• Sterimol/B2: 3.39356
• Sterimol/B3: 3.67814
• Sterimol/B4: 5.31219
• Sterimol/L: 14.6893

Surface and Volume Properties

• Accessible surface: 459.441
• Positive charged surface: 287.358
• Negative charged surface: 172.084
• Volume: 203.75
• Hydrophobic surface: 99.6941
• Hydrophilic surface: 359.7469

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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