PUBCHEM-ZINC05544296

MMsINC code: MMs03303074

• Type: Neutral
• Formula: C₁₀H₁₂N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C=C2NC=NC2=NC1=O
• InChI: InChI=1/C10H12N4O5/c15-2-5-6(16)7(17)9(19-5)14-1-4-8(12-3-11-4)13-10(14)18/h1,3,5-7,9,15-17H,2H2,(H,11,12,13,18)/t5-,6+,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=103.264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.229 g/mol
• logS: -0.55917
• SlogP: -2.2676
• Reactive groups: 0

Topological Properties

• Globularity: 0.0844029
• Sterimol/B1: 2.89262
• Sterimol/B2: 3.84049
• Sterimol/B3: 4.76604
• Sterimol/B4: 5.18547
• Sterimol/L: 12.3034

Surface and Volume Properties

• Accessible surface: 432.162
• Positive charged surface: 301.277
• Negative charged surface: 130.886
• Volume: 216.625
• Hydrophobic surface: 132.765
• Hydrophilic surface: 299.397

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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