PUBCHEM-ZINC05112745

MMsINC code: MMs03201161

• Type: Ionized
• Formula: C₃H₇N₃O₅P-
• SMILES: P(O)(O)(=O)N\C(=N/CC(=O)[O-])\N
• InChI: InChI=1/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-1

Potential Energy
Epot(MMFF94)=-122.447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.079 g/mol
• logS: 0.49622
• SlogP: -4.3369
• Reactive groups: 0

Topological Properties

• Globularity: 0.112782
• Sterimol/B1: 3.24331
• Sterimol/B2: 3.35504
• Sterimol/B3: 3.82346
• Sterimol/B4: 4.01887
• Sterimol/L: 10.2571

Surface and Volume Properties

• Accessible surface: 339.143
• Positive charged surface: 169.262
• Negative charged surface: 169.881
• Volume: 137.375
• Hydrophobic surface: 51.7214
• Hydrophilic surface: 287.4216

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 1