NCID-ZINC04958268

MMsINC code: MMs02418471

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₄
• SMILES: O1C(CO)C(N)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=17.7613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 241.247 g/mol
• logS: -0.18681
• SlogP: -1.1234
• Reactive groups: 0

Topological Properties

• Globularity: 0.157862
• Sterimol/B1: 2.38771
• Sterimol/B2: 3.83056
• Sterimol/B3: 4.40751
• Sterimol/B4: 4.7709
• Sterimol/L: 12.8718

Surface and Volume Properties

• Accessible surface: 438.039
• Positive charged surface: 305.813
• Negative charged surface: 132.226
• Volume: 215
• Hydrophobic surface: 220.988
• Hydrophilic surface: 217.051

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1