NCID-ZINC05809735

MMsINC code: MMs02499507

• Type: Neutral
• Formula: C₁₀H₁₃N₃O₇
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(C(=O)N)C(=O)NC1=O
• InChI: InChI=1/C10H13N3O7/c11-7(17)3-1-13(10(19)12-8(3)18)9-6(16)5(15)4(2-14)20-9/h1,4-6,9,14-16H,2H2,(H2,11,17)(H,12,18,19)/t4-,5+,6+,9-/m0/s1

Potential Energy
Epot(MMFF94)=46.1625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.228 g/mol
• logS: -0.1598
• SlogP: -3.6536
• Reactive groups: 0

Topological Properties

• Globularity: 0.087497
• Sterimol/B1: 3.0379
• Sterimol/B2: 3.81308
• Sterimol/B3: 4.25527
• Sterimol/B4: 5.13746
• Sterimol/L: 12.4804

Surface and Volume Properties

• Accessible surface: 454.179
• Positive charged surface: 312.529
• Negative charged surface: 141.65
• Volume: 225.375
• Hydrophobic surface: 125.664
• Hydrophilic surface: 328.515

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: 0