PUBCHEM-ZINC05762874

MMsINC code: MMs03376227

• Type: Neutral
• Formula: C₁₃H₁₁N₃O₆
• SMILES: OC(=O)c1c2c(ncnc2NC(CC(O)=O)C(O)=O)ccc1
• InChI: InChI=1/C13H11N3O6/c17-9(18)4-8(13(21)22)16-11-10-6(12(19)20)2-1-3-7(10)14-5-15-11/h1-3,5,8H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,14,15,16)/t8-/m0/s1

Potential Energy
Epot(MMFF94)=58.7611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.246 g/mol
• logS: -2.08514
• SlogP: 0.6678
• Reactive groups: 0

Topological Properties

• Globularity: 0.200263
• Sterimol/B1: 3.79355
• Sterimol/B2: 3.9331
• Sterimol/B3: 4.24411
• Sterimol/B4: 6.00575
• Sterimol/L: 12.3648

Surface and Volume Properties

• Accessible surface: 478.891
• Positive charged surface: 278.486
• Negative charged surface: 195.564
• Volume: 248.875
• Hydrophobic surface: 187.774
• Hydrophilic surface: 291.117

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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