NCID-ZINC01630952

MMsINC code: MMs02276027

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₅
• SMILES: O1C(C(O)CO)C(N)CC1N1C=CC(=O)NC1=O
• InChI: InChI=1/C10H15N3O5/c11-5-3-8(18-9(5)6(15)4-14)13-2-1-7(16)12-10(13)17/h1-2,5-6,8-9,14-15H,3-4,11H2,(H,12,16,17)/t5-,6-,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=41.9253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.246 g/mol
• logS: 0.03268
• SlogP: -2.1526
• Reactive groups: 0

Topological Properties

• Globularity: 0.119646
• Sterimol/B1: 2.48811
• Sterimol/B2: 2.8939
• Sterimol/B3: 4.02894
• Sterimol/B4: 6.6154
• Sterimol/L: 12.3791

Surface and Volume Properties

• Accessible surface: 432.434
• Positive charged surface: 285.554
• Negative charged surface: 146.88
• Volume: 216.75
• Hydrophobic surface: 171.523
• Hydrophilic surface: 260.911

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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