NCID-ZINC05371635

MMsINC code: MMs02456128

• Type: Neutral
• Formula: C₁₆H₁₇N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2Nc1ccccc1
• InChI: InChI=1/C16H17N5O4/c22-7-11-12(23)13(24)16(25-11)21-15-10(6-19-21)14(17-8-18-15)20-9-4-2-1-3-5-9/h1-6,8,11-13,16,22-24H,7H2,(H,17,18,20)/t11-,12+,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=126.25 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.343 g/mol
• logS: -2.72514
• SlogP: 0.2769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428134
• Sterimol/B1: 3.34904
• Sterimol/B2: 3.69431
• Sterimol/B3: 4.19921
• Sterimol/B4: 4.29602
• Sterimol/L: 17.2983

Surface and Volume Properties

• Accessible surface: 574.482
• Positive charged surface: 404.64
• Negative charged surface: 165.101
• Volume: 302.375
• Hydrophobic surface: 355.219
• Hydrophilic surface: 219.263

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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