PUBCHEM-ZINC05183151

MMsINC code: MMs03221381

• Type: Neutral
• Formula: C₄H₁₄N₂O₆P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)CNCCN
• InChI: InChI=1/C4H14N2O6P2/c5-1-2-6-3-4(13(7,8)9)14(10,11)12/h4,6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

Potential Energy
Epot(MMFF94)=-80.9162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 248.112 g/mol
• logS: 2.40947
• SlogP: -3.9242
• Reactive groups: 0

Topological Properties

• Globularity: 0.171305
• Sterimol/B1: 2.55859
• Sterimol/B2: 4.02812
• Sterimol/B3: 4.32956
• Sterimol/B4: 4.82714
• Sterimol/L: 11.7579

Surface and Volume Properties

• Accessible surface: 408.008
• Positive charged surface: 269.247
• Negative charged surface: 138.761
• Volume: 189.125
• Hydrophobic surface: 117.675
• Hydrophilic surface: 290.333

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0