NCID-ZINC05579322

MMsINC code: MMs02477569

• Type: Neutral
• Formula: C₁₁H₁₆N₄O₆
• SMILES: O1C(CNC(=O)NO)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C11H16N4O6/c1-5-4-15(11(19)13-9(5)17)8-2-6(16)7(21-8)3-12-10(18)14-20/h4,6-8,16,20H,2-3H2,1H3,(H2,12,14,18)(H,13,17,19)/t6-,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=20.3704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.271 g/mol
• logS: -0.41862
• SlogP: -1.3937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0635402
• Sterimol/B1: 2.12114
• Sterimol/B2: 2.54549
• Sterimol/B3: 3.81748
• Sterimol/B4: 9.05922
• Sterimol/L: 14.7368

Surface and Volume Properties

• Accessible surface: 518.708
• Positive charged surface: 337.277
• Negative charged surface: 181.43
• Volume: 249.75
• Hydrophobic surface: 207.131
• Hydrophilic surface: 311.577

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1