AURORAFEINCHEMIE-ZINC03881841

MMsINC code: MMs00457608

• Type: Neutral
• Formula: C₁₀H₁₂N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2nc1
• InChI: InChI=1/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5+,6-,9-/m1/s1

Potential Energy
Epot(MMFF94)=59.6921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.228 g/mol
• logS: -0.4649
• SlogP: -2.1346
• Reactive groups: 0

Topological Properties

• Globularity: 0.0875643
• Sterimol/B1: 2.27428
• Sterimol/B2: 3.35022
• Sterimol/B3: 3.72178
• Sterimol/B4: 6.35323
• Sterimol/L: 13.4814

Surface and Volume Properties

• Accessible surface: 454.456
• Positive charged surface: 298.435
• Negative charged surface: 156.021
• Volume: 224.875
• Hydrophobic surface: 140.35
• Hydrophilic surface: 314.106

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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