NCID-ZINC01618906

MMsINC code: MMs02267560

• 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)=-19.9618 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: 0.0440626
• Sterimol/B1: 2.33536
• Sterimol/B2: 3.07582
• Sterimol/B3: 4.60155
• Sterimol/B4: 7.10464
• Sterimol/L: 19.9155

Surface and Volume Properties

• Accessible surface: 659.406
• Positive charged surface: 477.934
• Negative charged surface: 181.472
• Volume: 336.5
• Hydrophobic surface: 382.95
• Hydrophilic surface: 276.456

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