PUBCHEM-ZINC02548386

MMsINC code: MMs02899208

• Type: Neutral
• Formula: C₁₃H₁₂N₄O₅
• SMILES: OC(=O)c1cc2ncnc(NC(CC(=O)N)C(O)=O)c2cc1
• InChI: InChI=1/C13H12N4O5/c14-10(18)4-9(13(21)22)17-11-7-2-1-6(12(19)20)3-8(7)15-5-16-11/h1-3,5,9H,4H2,(H2,14,18)(H,19,20)(H,21,22)(H,15,16,17)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=46.6184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.262 g/mol
• logS: -2.36786
• SlogP: 0.0685
• Reactive groups: 0

Topological Properties

• Globularity: 0.0966922
• Sterimol/B1: 3.2698
• Sterimol/B2: 3.49997
• Sterimol/B3: 4.1717
• Sterimol/B4: 6.29818
• Sterimol/L: 13.925

Surface and Volume Properties

• Accessible surface: 504.043
• Positive charged surface: 311.405
• Negative charged surface: 187.102
• Volume: 253.125
• Hydrophobic surface: 161.522
• Hydrophilic surface: 342.521

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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