NCID-ZINC04983311

MMsINC code: MMs02423686

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₄
• SMILES: O1C(CO)C(O)C(OCc2ccccc2)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C17H19N5O4/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(13(24)11(6-23)26-17)25-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13+,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=108.358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.37 g/mol
• logS: -3.07576
• SlogP: 0.6064
• Reactive groups: 0

Topological Properties

• Globularity: 0.191057
• Sterimol/B1: 2.68674
• Sterimol/B2: 3.09157
• Sterimol/B3: 4.86065
• Sterimol/B4: 9.4744
• Sterimol/L: 13.6895

Surface and Volume Properties

• Accessible surface: 581.738
• Positive charged surface: 420.927
• Negative charged surface: 160.811
• Volume: 323.625
• Hydrophobic surface: 347.981
• Hydrophilic surface: 233.757

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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