NCID-ZINC05538937

MMsINC code: MMs02471052

• Type: Neutral
• Formula: C₁₄H₂₀N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1CC(=O)NCC
• InChI: InChI=1/C14H20N6O5/c1-2-16-8(22)3-7-19-9-12(15)17-5-18-13(9)20(7)14-11(24)10(23)6(4-21)25-14/h5-6,10-11,14,21,23-24H,2-4H2,1H3,(H,16,22)(H2,15,17,18)/t6-,10+,11+,14-/m0/s1

Potential Energy
Epot(MMFF94)=101.716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.351 g/mol
• logS: -1.32931
• SlogP: -2.20593
• Reactive groups: 0

Topological Properties

• Globularity: 0.146584
• Sterimol/B1: 3.78022
• Sterimol/B2: 4.08218
• Sterimol/B3: 4.34125
• Sterimol/B4: 8.73796
• Sterimol/L: 14.0667

Surface and Volume Properties

• Accessible surface: 590.644
• Positive charged surface: 468.546
• Negative charged surface: 122.098
• Volume: 306
• Hydrophobic surface: 258.092
• Hydrophilic surface: 332.552

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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