NCID-ZINC05496495

MMsINC code: MMs02467874

• Type: Neutral
• Formula: C₁₂H₁₇N₃O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC1CC1
• InChI: InChI=1/C12H17N3O5/c16-5-7-9(17)10(18)11(20-7)15-4-3-8(14-12(15)19)13-6-1-2-6/h3-4,6-7,9-11,16-18H,1-2,5H2,(H,13,14,19)/t7-,9+,10+,11+/m0/s1

Potential Energy
Epot(MMFF94)=78.0255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.284 g/mol
• logS: -0.5188
• SlogP: -1.4748
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556768
• Sterimol/B1: 3.19276
• Sterimol/B2: 3.27572
• Sterimol/B3: 3.68522
• Sterimol/B4: 5.92935
• Sterimol/L: 14.3782

Surface and Volume Properties

• Accessible surface: 497.592
• Positive charged surface: 336.553
• Negative charged surface: 161.039
• Volume: 249.625
• Hydrophobic surface: 240.307
• Hydrophilic surface: 257.285

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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