NCID-ZINC03803652

MMsINC code: MMs02381038

• Type: Neutral
• Formula: C₅H₁₀N₂O₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)Cn1ccnc1
• InChI: InChI=1/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)

Potential Energy
Epot(MMFF94)=-40.3343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.09 g/mol
• logS: 1.54655
• SlogP: -2.9894
• Reactive groups: 0

Topological Properties

• Globularity: 0.220011
• Sterimol/B1: 2.90884
• Sterimol/B2: 3.81075
• Sterimol/B3: 3.96192
• Sterimol/B4: 4.98303
• Sterimol/L: 11.1551

Surface and Volume Properties

• Accessible surface: 391.419
• Positive charged surface: 231.198
• Negative charged surface: 160.221
• Volume: 192.125
• Hydrophobic surface: 120.728
• Hydrophilic surface: 270.691

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 0
• Oprea's lead like rule: 1