NCID-ZINC05372412

MMsINC code: MMs02456404

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2NO
• InChI: InChI=1/C10H13N5O5/c16-2-5-6(17)7(18)10(20-5)15-9-4(1-13-15)8(14-19)11-3-12-9/h1,3,5-7,10,16-19H,2H2,(H,11,12,14)/t5-,6+,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=112.88 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.244 g/mol
• logS: -0.62909
• SlogP: -1.6656
• Reactive groups: 0

Topological Properties

• Globularity: 0.0946659
• Sterimol/B1: 2.64601
• Sterimol/B2: 3.17201
• Sterimol/B3: 3.75091
• Sterimol/B4: 5.54701
• Sterimol/L: 13.8667

Surface and Volume Properties

• Accessible surface: 472.561
• Positive charged surface: 353.72
• Negative charged surface: 113.281
• Volume: 232.625
• Hydrophobic surface: 168.706
• Hydrophilic surface: 303.855

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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