NCID-ZINC05828696

MMsINC code: MMs02503602

• Type: Neutral
• Formula: C₄H₁₃N₃O₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCN=C(N)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)

Potential Energy
Epot(MMFF94)=-61.8686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.11 g/mol
• logS: 1.31681
• SlogP: -4.489
• Reactive groups: 0

Topological Properties

• Globularity: 0.156319
• Sterimol/B1: 3.49348
• Sterimol/B2: 3.55807
• Sterimol/B3: 3.79768
• Sterimol/B4: 5.29661
• Sterimol/L: 12.407

Surface and Volume Properties

• Accessible surface: 422.224
• Positive charged surface: 253.009
• Negative charged surface: 169.215
• Volume: 198.25
• Hydrophobic surface: 35.3766
• Hydrophilic surface: 386.8474

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0