NCID-ZINC01604375

MMsINC code: MMs02256876

• Type: Neutral
• Formula: C₁₀H₁₃N₄O₇P
• SMILES: P(OCC1OC(n2c3ncncc3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7+,8+,10+/m0/s1

Potential Energy
Epot(MMFF94)=23.6342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.209 g/mol
• logS: -0.71812
• SlogP: -2.4199
• Reactive groups: 0

Topological Properties

• Globularity: 0.0724818
• Sterimol/B1: 2.48185
• Sterimol/B2: 2.94749
• Sterimol/B3: 3.92771
• Sterimol/B4: 7.17589
• Sterimol/L: 14.6931

Surface and Volume Properties

• Accessible surface: 512.805
• Positive charged surface: 342.023
• Negative charged surface: 170.783
• Volume: 255.875
• Hydrophobic surface: 181.578
• Hydrophilic surface: 331.227

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1