PUBCHEM-ZINC06536597

MMsINC code: MMs03787417

• Type: Neutral
• Formula: C₆H₉ClN₂O₆P₂
• SMILES: Clc1ccc(nc1)NC(P(O)(O)=O)P(O)(O)=O
• InChI: InChI=1/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)

Potential Energy
Epot(MMFF94)=-9.90189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.547 g/mol
• logS: 0.9338
• SlogP: -1.3545
• Reactive groups: 0

Topological Properties

• Globularity: 0.114359
• Sterimol/B1: 2.16875
• Sterimol/B2: 3.56357
• Sterimol/B3: 4.7772
• Sterimol/B4: 4.80953
• Sterimol/L: 13.6961

Surface and Volume Properties

• Accessible surface: 429.139
• Positive charged surface: 194.045
• Negative charged surface: 235.094
• Volume: 208.75
• Hydrophobic surface: 174.742
• Hydrophilic surface: 254.397

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