PUBCHEM-ZINC03803518

MMsINC code: MMs03076770

• Type: Neutral
• Formula: C₉H₁₂N₂O₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)Cc1n2c(nc1)C=CC=C2
• InChI: InChI=1/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)

Potential Energy
Epot(MMFF94)=-11.1219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.15 g/mol
• logS: 0.62599
• SlogP: -2.21583
• Reactive groups: 0

Topological Properties

• Globularity: 0.196888
• Sterimol/B1: 2.86135
• Sterimol/B2: 3.54423
• Sterimol/B3: 4.41738
• Sterimol/B4: 5.17996
• Sterimol/L: 12.6833

Surface and Volume Properties

• Accessible surface: 450.399
• Positive charged surface: 242.011
• Negative charged surface: 208.388
• Volume: 238.75
• Hydrophobic surface: 198.145
• Hydrophilic surface: 252.254

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 0
• Oprea's lead like rule: 1