CHEMBRIDGE-ZINC05018032

MMsINC code: MMs00827459

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C=C(N)C(=O)NC1=O
• InChI: InChI=1/C10H15N3O7/c11-3-1-13(10(19)12-8(3)18)9-7(17)6(16)5(15)4(2-14)20-9/h1,4-7,9,14-17H,2,11H2,(H,12,18,19)/t4-,5+,6+,7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=68.2743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.244 g/mol
• logS: 0.57398
• SlogP: -3.8618
• Reactive groups: 0

Topological Properties

• Globularity: 0.224843
• Sterimol/B1: 3.43811
• Sterimol/B2: 5.03592
• Sterimol/B3: 5.04106
• Sterimol/B4: 5.06945
• Sterimol/L: 12.3789

Surface and Volume Properties

• Accessible surface: 466.238
• Positive charged surface: 329.223
• Negative charged surface: 137.015
• Volume: 230.625
• Hydrophobic surface: 124.715
• Hydrophilic surface: 341.523

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 0