NCID-ZINC05372410

MMsINC code: MMs02456402

• 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)=106.121 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: 0.0903694
• Sterimol/B1: 2.34366
• Sterimol/B2: 2.88904
• Sterimol/B3: 4.31727
• Sterimol/B4: 5.78496
• Sterimol/L: 14.8648

Surface and Volume Properties

• Accessible surface: 484.21
• Positive charged surface: 354.336
• Negative charged surface: 124.038
• Volume: 232.375
• Hydrophobic surface: 172.799
• Hydrophilic surface: 311.411

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