PUBCHEM-ZINC06584684

MMsINC code: MMs03809455

• Type: Neutral
• Formula: C₇H₁₂N₂O₆P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)CNc1ncccc1
• InChI: InChI=1/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)

Potential Energy
Epot(MMFF94)=-81.5237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.129 g/mol
• logS: 1.22385
• SlogP: -1.9654
• Reactive groups: 0

Topological Properties

• Globularity: 0.167908
• Sterimol/B1: 2.44531
• Sterimol/B2: 4.2557
• Sterimol/B3: 4.83107
• Sterimol/B4: 4.89933
• Sterimol/L: 12.7828

Surface and Volume Properties

• Accessible surface: 439.344
• Positive charged surface: 247.363
• Negative charged surface: 191.982
• Volume: 215
• Hydrophobic surface: 187.135
• Hydrophilic surface: 252.209

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