PUBCHEM-ZINC02548259

MMsINC code: MMs02899131

• Type: Neutral
• Formula: C₁₃H₁₂N₄O₅
• SMILES: OC(=O)c1c2c(ncnc2NC(CC(=O)N)C(O)=O)ccc1
• InChI: InChI=1/C13H12N4O5/c14-9(18)4-8(13(21)22)17-11-10-6(12(19)20)2-1-3-7(10)15-5-16-11/h1-3,5,8H,4H2,(H2,14,18)(H,19,20)(H,21,22)(H,15,16,17)/t8-/m1/s1

Potential Energy
Epot(MMFF94)=62.9471 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: 0.165623
• Sterimol/B1: 3.43117
• Sterimol/B2: 3.81144
• Sterimol/B3: 3.8202
• Sterimol/B4: 6.18244
• Sterimol/L: 12.4493

Surface and Volume Properties

• Accessible surface: 485.68
• Positive charged surface: 298.358
• Negative charged surface: 182.207
• Volume: 252
• Hydrophobic surface: 182.154
• Hydrophilic surface: 303.526

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