PUBCHEM-ZINC06584257

MMsINC code: MMs03809226

• Type: Neutral
• Formula: C₁₀H₁₂N₂O₆P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)Nc1nccc2c1cccc2
• InChI: InChI=1/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)

Potential Energy
Epot(MMFF94)=-0.978354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.162 g/mol
• logS: -0.20979
• SlogP: -0.8547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980742
• Sterimol/B1: 3.31459
• Sterimol/B2: 3.89617
• Sterimol/B3: 4.05815
• Sterimol/B4: 6.11628
• Sterimol/L: 13.4885

Surface and Volume Properties

• Accessible surface: 477.872
• Positive charged surface: 241.739
• Negative charged surface: 225.84
• Volume: 245
• Hydrophobic surface: 243.97
• Hydrophilic surface: 233.902

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