NCID-ZINC05371199

MMsINC code: MMs02455931

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(N)=CC(=O)c2nc1
• InChI: InChI=1/C11H14N4O5/c12-6-1-4(17)7-10(14-6)15(3-13-7)11-9(19)8(18)5(2-16)20-11/h1,3,5,8-9,11,16,18-19H,2H2,(H3,12,14,17)/t5-,8+,9+,11+/m0/s1

Potential Energy
Epot(MMFF94)=105.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.256 g/mol
• logS: -0.48078
• SlogP: -2.0016
• Reactive groups: 1

Topological Properties

• Globularity: 0.0565477
• Sterimol/B1: 3.1225
• Sterimol/B2: 3.45034
• Sterimol/B3: 3.91467
• Sterimol/B4: 5.43941
• Sterimol/L: 13.5425

Surface and Volume Properties

• Accessible surface: 463.452
• Positive charged surface: 314.552
• Negative charged surface: 148.899
• Volume: 232.25
• Hydrophobic surface: 166.211
• Hydrophilic surface: 297.241

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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