PUBCHEM-ZINC06536581

MMsINC code: MMs03787407

• Type: Neutral
• Formula: C₆H₉BrN₂O₆P₂
• SMILES: Brc1ccc(nc1)NC(P(O)(O)=O)P(O)(O)=O
• InChI: InChI=1/C6H9BrN2O6P2/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)=-10.2757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.998 g/mol
• logS: 0.5777
• SlogP: -1.2454
• Reactive groups: 0

Topological Properties

• Globularity: 0.113487
• Sterimol/B1: 2.16782
• Sterimol/B2: 3.56863
• Sterimol/B3: 4.77203
• Sterimol/B4: 4.80331
• Sterimol/L: 13.9696

Surface and Volume Properties

• Accessible surface: 444.226
• Positive charged surface: 188.457
• Negative charged surface: 255.769
• Volume: 220.25
• Hydrophobic surface: 189.577
• Hydrophilic surface: 254.649

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