PUBCHEM-ZINC06523163

MMsINC code: MMs03781338

• Type: Neutral
• Formula: C₇H₁₂N₂O₆P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)Nc1nc(ccc1)C
• InChI: InChI=1/C7H12N2O6P2/c1-5-3-2-4-6(8-5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)

Potential Energy
Epot(MMFF94)=-20.5104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.129 g/mol
• logS: 1.3547
• SlogP: -1.69948
• Reactive groups: 0

Topological Properties

• Globularity: 0.142355
• Sterimol/B1: 3.09827
• Sterimol/B2: 3.19482
• Sterimol/B3: 4.25823
• Sterimol/B4: 5.4077
• Sterimol/L: 13.1406

Surface and Volume Properties

• Accessible surface: 445.184
• Positive charged surface: 245.04
• Negative charged surface: 200.144
• Volume: 213.5
• Hydrophobic surface: 186.831
• Hydrophilic surface: 258.353

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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