NCID-ZINC03869481

MMsINC code: MMs02381200

• Type: Neutral
• Formula: C₉H₁₄N₃O₈P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-15.5939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.198 g/mol
• logS: 0.14001
• SlogP: -3.2213
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847952
• Sterimol/B1: 2.98083
• Sterimol/B2: 3.29533
• Sterimol/B3: 3.66185
• Sterimol/B4: 7.49403
• Sterimol/L: 13.9924

Surface and Volume Properties

• Accessible surface: 499.996
• Positive charged surface: 297.297
• Negative charged surface: 202.699
• Volume: 242.375
• Hydrophobic surface: 129.09
• Hydrophilic surface: 370.906

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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