NCID-ZINC05811818

MMsINC code: MMs02501081

• Type: Neutral
• Formula: C₉H₁₄N₃O₉P
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(OC1O)O)(O)(O)=O
• InChI: InChI=1/C9H14N3O9P/c10-5-1-2-12(9(15)11-5)6-8(14)21-7(13)4(20-6)3-19-22(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)=-32.5879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.197 g/mol
• logS: 0.23591
• SlogP: -3.2897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0835123
• Sterimol/B1: 2.87754
• Sterimol/B2: 3.48015
• Sterimol/B3: 3.90853
• Sterimol/B4: 6.61644
• Sterimol/L: 14.8463

Surface and Volume Properties

• Accessible surface: 512.759
• Positive charged surface: 315.15
• Negative charged surface: 197.609
• Volume: 252.75
• Hydrophobic surface: 141.238
• Hydrophilic surface: 371.521

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: 1