NCID-ZINC05372450

MMsINC code: MMs02456416

• 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)=25.4214 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: 0.143343
• Sterimol/B1: 2.45929
• Sterimol/B2: 4.64749
• Sterimol/B3: 5.12628
• Sterimol/B4: 5.5233
• Sterimol/L: 13.6672

Surface and Volume Properties

• Accessible surface: 513.994
• Positive charged surface: 330.799
• Negative charged surface: 183.195
• Volume: 240.125
• Hydrophobic surface: 127.211
• Hydrophilic surface: 386.783

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