PUBCHEM-ZINC06522050

MMsINC code: MMs03780425

• Type: Neutral
• Formula: C₈H₁₄N₂O₆P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)Nc1nc(cc(c1)C)C
• InChI: InChI=1/C8H14N2O6P2/c1-5-3-6(2)9-7(4-5)10-8(17(11,12)13)18(14,15)16/h3-4,8H,1-2H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)

Potential Energy
Epot(MMFF94)=-10.1081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.156 g/mol
• logS: 0.88078
• SlogP: -1.39106
• Reactive groups: 0

Topological Properties

• Globularity: 0.121534
• Sterimol/B1: 2.08243
• Sterimol/B2: 2.97496
• Sterimol/B3: 5.10769
• Sterimol/B4: 6.88342
• Sterimol/L: 13.039

Surface and Volume Properties

• Accessible surface: 468.171
• Positive charged surface: 257.619
• Negative charged surface: 210.552
• Volume: 231.25
• Hydrophobic surface: 216.839
• Hydrophilic surface: 251.332

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