PUBCHEM-ZINC06483338

MMsINC code: MMs03759716

• Type: Ionized
• Formula: C₄H₁₂N₃O₇P₂-
• SMILES: P(O)(O)(=O)N\C(=N/CCOP(OC)(=O)[O-])\N
• InChI: InChI=1/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=-150.651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.102 g/mol
• logS: 0.75077
• SlogP: -4.0256
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603973
• Sterimol/B1: 3.13381
• Sterimol/B2: 3.20195
• Sterimol/B3: 3.80937
• Sterimol/B4: 4.24096
• Sterimol/L: 14.9122

Surface and Volume Properties

• Accessible surface: 460.511
• Positive charged surface: 281.719
• Negative charged surface: 178.792
• Volume: 198.75
• Hydrophobic surface: 160.371
• Hydrophilic surface: 300.14

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 2
• 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: 0