NCID-ZINC03873956

MMsINC code: MMs02381642

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2cc1
• InChI: InChI=1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=91.075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.257 g/mol
• logS: -1.30544
• SlogP: -1.2795
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638808
• Sterimol/B1: 2.48039
• Sterimol/B2: 3.29622
• Sterimol/B3: 3.36731
• Sterimol/B4: 6.4644
• Sterimol/L: 13.0006

Surface and Volume Properties

• Accessible surface: 452.294
• Positive charged surface: 319.585
• Negative charged surface: 127.127
• Volume: 229.875
• Hydrophobic surface: 166.331
• Hydrophilic surface: 285.963

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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