NCID-ZINC05049020

MMsINC code: MMs02432965

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NO)c2cc1
• InChI: InChI=1/C11H14N4O5/c16-3-6-7(17)8(18)11(20-6)15-2-1-5-9(14-19)12-4-13-10(5)15/h1-2,4,6-8,11,16-19H,3H2,(H,12,13,14)/t6-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=114.888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.256 g/mol
• logS: -1.10883
• SlogP: -1.0606
• Reactive groups: 0

Topological Properties

• Globularity: 0.0572458
• Sterimol/B1: 2.53926
• Sterimol/B2: 3.25434
• Sterimol/B3: 3.41981
• Sterimol/B4: 6.27593
• Sterimol/L: 13.9446

Surface and Volume Properties

• Accessible surface: 470.404
• Positive charged surface: 321.86
• Negative charged surface: 142.962
• Volume: 236.625
• Hydrophobic surface: 166.331
• Hydrophilic surface: 304.073

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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