NCID-ZINC04962985

MMsINC code: MMs02419604

• Type: Neutral
• Formula: C₁₁H₁₇N₃O₆
• SMILES: O1C(CO)C(O)C(O)C(N)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C11H17N3O6/c1-4-2-14(11(19)13-9(4)18)10-6(12)8(17)7(16)5(3-15)20-10/h2,5-8,10,15-17H,3,12H2,1H3,(H,13,18,19)/t5-,6+,7+,8-,10+/m0/s1

Potential Energy
Epot(MMFF94)=86.9642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.272 g/mol
• logS: 0.42004
• SlogP: -2.7917
• Reactive groups: 0

Topological Properties

• Globularity: 0.164879
• Sterimol/B1: 3.01868
• Sterimol/B2: 3.86088
• Sterimol/B3: 4.47609
• Sterimol/B4: 5.6183
• Sterimol/L: 11.6242

Surface and Volume Properties

• Accessible surface: 447.95
• Positive charged surface: 312.933
• Negative charged surface: 135.017
• Volume: 238.875
• Hydrophobic surface: 186.306
• Hydrophilic surface: 261.644

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1