NCID-ZINC05496493

MMsINC code: MMs02467872

• Type: Neutral
• Formula: C₁₉H₂₂N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCc1c2c([nH]c1)cccc2
• InChI: InChI=1/C19H22N4O5/c24-10-14-16(25)17(26)18(28-14)23-8-6-15(22-19(23)27)20-7-5-11-9-21-13-4-2-1-3-12(11)13/h1-4,6,8-9,14,16-18,21,24-26H,5,7,10H2,(H,20,22,27)/t14-,16+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=101.931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.408 g/mol
• logS: -2.08569
• SlogP: 0.08677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644079
• Sterimol/B1: 2.47985
• Sterimol/B2: 3.65382
• Sterimol/B3: 4.86394
• Sterimol/B4: 6.70515
• Sterimol/L: 18.7005

Surface and Volume Properties

• Accessible surface: 643.549
• Positive charged surface: 425.664
• Negative charged surface: 213.42
• Volume: 348.875
• Hydrophobic surface: 385.43
• Hydrophilic surface: 258.119

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1