NCID-ZINC05004628

MMsINC code: MMs02426852

• Type: Neutral
• Formula: C₁₀H₁₆N₄O₅
• SMILES: O1C(CO)C(O)C(O)C(N)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C10H16N4O5/c11-5-1-2-14(10(18)13-5)9-6(12)8(17)7(16)4(3-15)19-9/h1-2,4,6-9,15-17H,3,12H2,(H2,11,13,18)/t4-,6+,7+,8-,9+/m0/s1

Potential Energy
Epot(MMFF94)=93.7586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.261 g/mol
• logS: 0.23623
• SlogP: -2.9408
• Reactive groups: 0

Topological Properties

• Globularity: 0.173526
• Sterimol/B1: 3.39414
• Sterimol/B2: 3.64201
• Sterimol/B3: 4.03153
• Sterimol/B4: 6.36277
• Sterimol/L: 11.8149

Surface and Volume Properties

• Accessible surface: 434.917
• Positive charged surface: 313.183
• Negative charged surface: 121.734
• Volume: 226.75
• Hydrophobic surface: 148.85
• Hydrophilic surface: 286.067

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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