NCID-ZINC01736046

MMsINC code: MMs02357746

• Type: Neutral
• Formula: C₉H₁₄N₃O₈P
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(O)(O)=O
• InChI: InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(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)=-33.1788 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: 0.188223
• Sterimol/B1: 2.47489
• Sterimol/B2: 4.19039
• Sterimol/B3: 5.58195
• Sterimol/B4: 5.61519
• Sterimol/L: 14.1716

Surface and Volume Properties

• Accessible surface: 501.641
• Positive charged surface: 299.551
• Negative charged surface: 202.089
• Volume: 246.625
• Hydrophobic surface: 129.208
• Hydrophilic surface: 372.433

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