NCID-ZINC01726843

MMsINC code: MMs02350497

• Type: Neutral
• Formula: C₁₄H₁₃N₃O₅
• SMILES: OC(=O)c1ccccc1C(=O)NC(Cc1nc[nH]c1)C(O)=O
• InChI: InChI=1/C14H13N3O5/c18-12(9-3-1-2-4-10(9)13(19)20)17-11(14(21)22)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=59.4251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.274 g/mol
• logS: -2.08276
• SlogP: 0.53357
• Reactive groups: 0

Topological Properties

• Globularity: 0.163671
• Sterimol/B1: 2.22406
• Sterimol/B2: 4.06161
• Sterimol/B3: 5.37871
• Sterimol/B4: 6.4067
• Sterimol/L: 13.1517

Surface and Volume Properties

• Accessible surface: 503.928
• Positive charged surface: 319.96
• Negative charged surface: 183.968
• Volume: 263.25
• Hydrophobic surface: 262.309
• Hydrophilic surface: 241.619

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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