NCID-ZINC05828696

MMsINC code: MMs02503603

• Type: Ionized
• Formula: C₄H₁₄N₃O₇P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCNC(=[NH2+])N
• InChI: InChI=1/C4H13N3O7P2/c5-3(6)7-2-1-4(8,15(9,10)11)16(12,13)14/h8H,1-2H2,(H4,5,6,7)(H2,9,10,11)(H2,12,13,14)/p+1

Potential Energy
Epot(MMFF94)=-157.921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.118 g/mol
• logS: 1.3412
• SlogP: -6.099
• Reactive groups: 0

Topological Properties

• Globularity: 0.195846
• Sterimol/B1: 2.99058
• Sterimol/B2: 3.44976
• Sterimol/B3: 3.70485
• Sterimol/B4: 5.55737
• Sterimol/L: 11.921

Surface and Volume Properties

• Accessible surface: 418.454
• Positive charged surface: 276.886
• Negative charged surface: 141.568
• Volume: 199.75
• Hydrophobic surface: 51.471
• Hydrophilic surface: 366.983

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0