PUBCHEM-ZINC02548257

MMsINC code: MMs02899129

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=63.3653 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: 0.190815
• Sterimol/B1: 3.56095
• Sterimol/B2: 3.94125
• Sterimol/B3: 3.95128
• Sterimol/B4: 6.09468
• Sterimol/L: 12.6661

Surface and Volume Properties

• Accessible surface: 483.693
• Positive charged surface: 296.629
• Negative charged surface: 182.223
• Volume: 253.5
• Hydrophobic surface: 184.059
• Hydrophilic surface: 299.634

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