NCID-ZINC04521348

MMsINC code: MMs02388944

• Type: Neutral
• Formula: C₉H₁₂N₃O₇P
• SMILES: P1(OC2C(O1)C(OC2CO)N1C=CC(=NC1=O)N)(O)=O
• InChI: InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6+,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=16.6647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.183 g/mol
• logS: -0.55655
• SlogP: -2.1757
• Reactive groups: 0

Topological Properties

• Globularity: 0.162632
• Sterimol/B1: 2.58901
• Sterimol/B2: 3.03807
• Sterimol/B3: 4.92611
• Sterimol/B4: 6.73958
• Sterimol/L: 12.8765

Surface and Volume Properties

• Accessible surface: 452.855
• Positive charged surface: 266.484
• Negative charged surface: 186.371
• Volume: 227.25
• Hydrophobic surface: 133.677
• Hydrophilic surface: 319.178

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1