PUBCHEM-ZINC05542729

MMsINC code: MMs03302532

• Type: Neutral
• Formula: C₁₁H₁₆N₄O₇
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1N1N=CC(=O)NC1=O
• InChI: InChI=1/C11H16N4O7/c1-4(17)13-7-9(20)8(19)5(3-16)22-10(7)15-11(21)14-6(18)2-12-15/h2,5,7-10,16,19-20H,3H2,1H3,(H,13,17)(H,14,18,21)/t5-,7+,8+,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=90.3208 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.27 g/mol
• logS: -0.01825
• SlogP: -3.5323
• Reactive groups: 0

Topological Properties

• Globularity: 0.260441
• Sterimol/B1: 2.50448
• Sterimol/B2: 2.50523
• Sterimol/B3: 4.92291
• Sterimol/B4: 8.66299
• Sterimol/L: 12.4959

Surface and Volume Properties

• Accessible surface: 485.748
• Positive charged surface: 332.196
• Negative charged surface: 153.553
• Volume: 258.25
• Hydrophobic surface: 189.724
• Hydrophilic surface: 296.024

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0