NCID-ZINC05606509

MMsINC code: MMs02479769

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₈P
• SMILES: P(OCC1OC(n2c3nc[n+]([O-])c(N)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=56.7979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.223 g/mol
• logS: -1.08355
• SlogP: -3.5993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0629463
• Sterimol/B1: 3.30565
• Sterimol/B2: 3.63802
• Sterimol/B3: 3.66785
• Sterimol/B4: 6.62159
• Sterimol/L: 16.0194

Surface and Volume Properties

• Accessible surface: 538.285
• Positive charged surface: 343.052
• Negative charged surface: 195.232
• Volume: 270.75
• Hydrophobic surface: 142.632
• Hydrophilic surface: 395.653

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: 0