FDA-ZINC03831612

MMsINC code: MMs01727491

• Type: Neutral
• Formula: C₁₂H₂₀N₄O₇
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(NC(N)=N)C=C1C(O)=O
• InChI: InChI=1/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6-,8-,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=35.9947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.313 g/mol
• logS: -0.2203
• SlogP: -3.57583
• Reactive groups: 0

Topological Properties

• Globularity: 0.20724
• Sterimol/B1: 2.19825
• Sterimol/B2: 2.35212
• Sterimol/B3: 5.94366
• Sterimol/B4: 8.54869
• Sterimol/L: 15.2327

Surface and Volume Properties

• Accessible surface: 545.071
• Positive charged surface: 369.763
• Negative charged surface: 175.309
• Volume: 284
• Hydrophobic surface: 179.432
• Hydrophilic surface: 365.639

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• 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