NCID-ZINC05084606

MMsINC code: MMs02438387

• Type: Neutral
• Formula: C₉H₁₂N₃O₇P
• SMILES: P(OC1C2OC3=NC(=N)C=CN3C2OC1CO)(O)(O)=O
• InChI: InChI=1/C9H12N3O7P/c10-5-1-2-12-8-7(18-9(12)11-5)6(4(3-13)17-8)19-20(14,15)16/h1-2,4,6-8,10,13H,3H2,(H2,14,15,16)/b10-5-/t4-,6+,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=-27.9529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.183 g/mol
• logS: -0.54174
• SlogP: -2.32733
• Reactive groups: 0

Topological Properties

• Globularity: 0.152471
• Sterimol/B1: 1.66664
• Sterimol/B2: 2.08072
• Sterimol/B3: 5.40449
• Sterimol/B4: 7.35882
• Sterimol/L: 13.2397

Surface and Volume Properties

• Accessible surface: 475.551
• Positive charged surface: 282.053
• Negative charged surface: 193.497
• Volume: 232
• Hydrophobic surface: 171.375
• Hydrophilic surface: 304.176

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1