NCID-ZINC05700100

MMsINC code: MMs02486557

• Type: Neutral
• Formula: C₁₁H₁₇N₅O₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)N)C1N1C=CC(=NC1=O)N
• InChI: InChI=1/C11H17N5O6/c12-5-1-2-16(11(21)14-5)9-6(15-10(13)20)8(19)7(18)4(3-17)22-9/h1-2,4,6-9,17-19H,3H2,(H2,12,14,21)(H3,13,15,20)/t4-,6-,7+,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=31.2705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.286 g/mol
• logS: -0.19219
• SlogP: -3.2312
• Reactive groups: 0

Topological Properties

• Globularity: 0.153117
• Sterimol/B1: 2.47969
• Sterimol/B2: 3.71158
• Sterimol/B3: 5.37242
• Sterimol/B4: 7.58162
• Sterimol/L: 12.8598

Surface and Volume Properties

• Accessible surface: 504.81
• Positive charged surface: 349.676
• Negative charged surface: 155.134
• Volume: 259.75
• Hydrophobic surface: 142.691
• Hydrophilic surface: 362.119

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0