NCID-ZINC05766336

MMsINC code: MMs02496818

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1NC=1NC(=O)NC(=O)C=1
• InChI: InChI=1/C10H15N3O7/c14-2-3-6(16)7(17)8(18)9(20-3)11-4-1-5(15)13-10(19)12-4/h1,3,6-9,14,16-18H,2H2,(H3,11,12,13,15,19)/t3-,6+,7+,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=25.4672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.244 g/mol
• logS: 0.1032
• SlogP: -3.9433
• Reactive groups: 0

Topological Properties

• Globularity: 0.126571
• Sterimol/B1: 2.42735
• Sterimol/B2: 4.11275
• Sterimol/B3: 5.18858
• Sterimol/B4: 6.03311
• Sterimol/L: 12.7543

Surface and Volume Properties

• Accessible surface: 472.194
• Positive charged surface: 315.1
• Negative charged surface: 157.095
• Volume: 231.875
• Hydrophobic surface: 137.871
• Hydrophilic surface: 334.323

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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