PUBCHEM-ZINC01078602

MMsINC code: MMs02765512

• Type: Neutral
• Formula: C₁₁H₁₅N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)C
• InChI: InChI=1/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9+,10+/m1/s1

Potential Energy
Epot(MMFF94)=63.8366 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.256 g/mol
• logS: -0.36109
• SlogP: -2.0907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595359
• Sterimol/B1: 3.28288
• Sterimol/B2: 4.06563
• Sterimol/B3: 4.49006
• Sterimol/B4: 4.99048
• Sterimol/L: 14.5361

Surface and Volume Properties

• Accessible surface: 480.618
• Positive charged surface: 316.267
• Negative charged surface: 164.351
• Volume: 238.375
• Hydrophobic surface: 227.346
• Hydrophilic surface: 253.272

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1