NCID-ZINC03870156

MMsINC code: MMs02381308

• Type: Neutral
• Formula: C₉H₁₄N₃O₉P
• SMILES: P(OCC1OC(n2cnc(C(O)=O)c2N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5+,6-,8-/m0/s1

Potential Energy
Epot(MMFF94)=5.11588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.197 g/mol
• logS: 0.61026
• SlogP: -3.0827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820821
• Sterimol/B1: 2.94656
• Sterimol/B2: 2.96555
• Sterimol/B3: 4.07835
• Sterimol/B4: 6.40407
• Sterimol/L: 15.6856

Surface and Volume Properties

• Accessible surface: 523.769
• Positive charged surface: 330.663
• Negative charged surface: 193.106
• Volume: 251.875
• Hydrophobic surface: 132.211
• Hydrophilic surface: 391.558

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0