PUBCHEM-ZINC03871147

MMsINC code: MMs03080229

• Type: Neutral
• Formula: C₁₀H₁₆N₃O₇P
• SMILES: P(OCC1OC(N2C=C(C)C(=NC2=O)N)CC1O)(O)(O)=O
• InChI: InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-36.9258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.226 g/mol
• logS: -0.28125
• SlogP: -1.802
• Reactive groups: 0

Topological Properties

• Globularity: 0.0872513
• Sterimol/B1: 2.39187
• Sterimol/B2: 3.05738
• Sterimol/B3: 3.91453
• Sterimol/B4: 7.78708
• Sterimol/L: 14.092

Surface and Volume Properties

• Accessible surface: 515.537
• Positive charged surface: 318.336
• Negative charged surface: 197.202
• Volume: 254.5
• Hydrophobic surface: 186.522
• Hydrophilic surface: 329.015

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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