NCID-ZINC05372445

MMsINC code: MMs02456414

• Type: Neutral
• Formula: C₈H₁₃N₄O₈P
• SMILES: P(OCC1OC(n2nc(nc2)C(=O)N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4+,5+,8+/m0/s1

Potential Energy
Epot(MMFF94)=20.8446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.186 g/mol
• logS: 0.6865
• SlogP: -3.8692
• Reactive groups: 0

Topological Properties

• Globularity: 0.148375
• Sterimol/B1: 2.43006
• Sterimol/B2: 5.07784
• Sterimol/B3: 5.38009
• Sterimol/B4: 5.39367
• Sterimol/L: 13.7119

Surface and Volume Properties

• Accessible surface: 515.342
• Positive charged surface: 334.278
• Negative charged surface: 181.063
• Volume: 243.25
• Hydrophobic surface: 126.071
• Hydrophilic surface: 389.271

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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