NCID-ZINC04994355

MMsINC code: MMs02425598

• Type: Neutral
• Formula: C₁₁H₁₅N₃O₇
• SMILES: O1C(C(O)C(=O)N)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C11H15N3O7/c1-3-2-14(11(20)13-9(3)19)10-5(16)4(15)7(21-10)6(17)8(12)18/h2,4-7,10,15-17H,1H3,(H2,12,18)(H,13,19,20)/t4-,5+,6-,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=66.7023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.255 g/mol
• logS: -0.16716
• SlogP: -3.2651
• Reactive groups: 0

Topological Properties

• Globularity: 0.151544
• Sterimol/B1: 2.19267
• Sterimol/B2: 2.99118
• Sterimol/B3: 4.10783
• Sterimol/B4: 6.85104
• Sterimol/L: 12.729

Surface and Volume Properties

• Accessible surface: 472.596
• Positive charged surface: 311.595
• Negative charged surface: 161.001
• Volume: 245.5
• Hydrophobic surface: 173.162
• Hydrophilic surface: 299.434

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1