NCID-ZINC05922222

MMsINC code: MMs02511135

• Type: Neutral
• Formula: C₁₁H₁₅N₃O₆
• SMILES: O1C2CN(O)C(C)C2(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C11H15N3O6/c1-5-11(18)6(4-14(5)19)20-9(8(11)16)13-3-2-7(15)12-10(13)17/h2-3,5-6,8-9,16,18-19H,4H2,1H3,(H,12,15,17)/t5-,6-,8+,9+,11+/m1/s1

Potential Energy
Epot(MMFF94)=95.1693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.256 g/mol
• logS: -0.12057
• SlogP: -2.0379
• Reactive groups: 0

Topological Properties

• Globularity: 0.115684
• Sterimol/B1: 2.43324
• Sterimol/B2: 2.72443
• Sterimol/B3: 4.52863
• Sterimol/B4: 5.57291
• Sterimol/L: 13.1066

Surface and Volume Properties

• Accessible surface: 438.906
• Positive charged surface: 278.613
• Negative charged surface: 160.293
• Volume: 233.75
• Hydrophobic surface: 197.613
• Hydrophilic surface: 241.293

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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