NCID-ZINC05371633

MMsINC code: MMs02456126

• 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)=118.344 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: 0.0600293
• Sterimol/B1: 3.98568
• Sterimol/B2: 4.26944
• Sterimol/B3: 4.37394
• Sterimol/B4: 4.52894
• Sterimol/L: 18.0599

Surface and Volume Properties

• Accessible surface: 584.019
• Positive charged surface: 405.742
• Negative charged surface: 173.536
• Volume: 303.25
• Hydrophobic surface: 359.176
• Hydrophilic surface: 224.843

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