IBS-ZINC05452386

MMsINC code: MMs01949150

• Type: Neutral
• Formula: C₁₀H₁₁N₃O₇
• SMILES: O=C\1N(C)C(=O)NC(=O)/C/1=C\NC(CC(O)=O)C(O)=O
• InChI: InChI=1/C10H11N3O7/c1-13-8(17)4(7(16)12-10(13)20)3-11-5(9(18)19)2-6(14)15/h3,5,11H,2H2,1H3,(H,14,15)(H,18,19)(H,12,16,20)/b4-3-/t5-/m1/s1

Potential Energy
Epot(MMFF94)=2.78674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.212 g/mol
• logS: -0.3445
• SlogP: -1.904
• Reactive groups: 0

Topological Properties

• Globularity: 0.100236
• Sterimol/B1: 2.55554
• Sterimol/B2: 3.21199
• Sterimol/B3: 4.40945
• Sterimol/B4: 6.40765
• Sterimol/L: 12.912

Surface and Volume Properties

• Accessible surface: 467.882
• Positive charged surface: 295.313
• Negative charged surface: 172.568
• Volume: 226
• Hydrophobic surface: 145.765
• Hydrophilic surface: 322.117

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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