NCID-ZINC03869480

MMsINC code: MMs02381198

• 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)=-21.0739 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: 0.0821785
• Sterimol/B1: 2.48924
• Sterimol/B2: 3.16362
• Sterimol/B3: 3.72947
• Sterimol/B4: 6.56255
• Sterimol/L: 15.0025

Surface and Volume Properties

• Accessible surface: 498.201
• Positive charged surface: 311.144
• Negative charged surface: 187.057
• Volume: 244.25
• Hydrophobic surface: 150.33
• Hydrophilic surface: 347.871

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