NCID-ZINC05412155

MMsINC code: MMs02460513

• Type: Neutral
• Formula: C₁₇H₂₀N₅O₇P
• SMILES: P(OCC1OC(n2c3ncnc(NCc4ccccc4)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)/t11-,13+,14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=22.4372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.349 g/mol
• logS: -2.59374
• SlogP: -0.5414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0521964
• Sterimol/B1: 3.34066
• Sterimol/B2: 3.71475
• Sterimol/B3: 4.61809
• Sterimol/B4: 7.39889
• Sterimol/L: 20.1496

Surface and Volume Properties

• Accessible surface: 705.774
• Positive charged surface: 466.035
• Negative charged surface: 239.74
• Volume: 363.75
• Hydrophobic surface: 362.669
• Hydrophilic surface: 343.105

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: 1