NCID-ZINC05809525

MMsINC code: MMs02499332

• Type: Neutral
• Formula: C₈H₁₃N₄O₈P
• SMILES: P(OCC1OC(N2C=NC(=NC2=O)N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H13N4O8P/c9-7-10-2-12(8(15)11-7)6-5(14)4(13)3(20-6)1-19-21(16,17)18/h2-6,13-14H,1H2,(H2,9,11,15)(H2,16,17,18)/t3-,4+,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-66.225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.186 g/mol
• logS: -0.02174
• SlogP: -3.7492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0868012
• Sterimol/B1: 3.31139
• Sterimol/B2: 3.63861
• Sterimol/B3: 3.65333
• Sterimol/B4: 6.67266
• Sterimol/L: 13.8178

Surface and Volume Properties

• Accessible surface: 490.005
• Positive charged surface: 302.759
• Negative charged surface: 187.246
• Volume: 238.125
• Hydrophobic surface: 83.507
• Hydrophilic surface: 406.498

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