NCID-ZINC05883079

MMsINC code: MMs02509334

• Type: Neutral
• Formula: C₁₅H₂₂N₅O₅P
• SMILES: P(OC\C(=C/CNc1ncnc2n(cnc12)C1OCCCC1)\C)(O)(O)=O
• InChI: InChI=1/C15H22N5O5P/c1-11(8-25-26(21,22)23)5-6-16-14-13-15(18-9-17-14)20(10-19-13)12-4-2-3-7-24-12/h5,9-10,12H,2-4,6-8H2,1H3,(H,16,17,18)(H2,21,22,23)/b11-5+/t12-/m1/s1

Potential Energy
Epot(MMFF94)=-33.1373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.345 g/mol
• logS: -2.359
• SlogP: 1.0182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0374867
• Sterimol/B1: 2.44182
• Sterimol/B2: 2.88686
• Sterimol/B3: 4.23686
• Sterimol/B4: 7.63584
• Sterimol/L: 19.9253

Surface and Volume Properties

• Accessible surface: 661.09
• Positive charged surface: 484.638
• Negative charged surface: 176.452
• Volume: 333.25
• Hydrophobic surface: 384.361
• Hydrophilic surface: 276.729

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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