PUBCHEM-ZINC05594520

MMsINC code: MMs03317767

• Type: Neutral
• Formula: C₁₇H₁₇N₃O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(Nc2ncccc2)cc1)CCC(O)=O
• InChI: InChI=1/C17H17N3O5/c21-15(22)9-8-13(17(24)25)20-16(23)11-4-6-12(7-5-11)19-14-3-1-2-10-18-14/h1-7,10,13H,8-9H2,(H,18,19)(H,20,23)(H,21,22)(H,24,25)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=67.0641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.339 g/mol
• logS: -2.27982
• SlogP: 1.873
• Reactive groups: 0

Topological Properties

• Globularity: 0.0324337
• Sterimol/B1: 3.04643
• Sterimol/B2: 3.43965
• Sterimol/B3: 4.51709
• Sterimol/B4: 5.77029
• Sterimol/L: 18.0561

Surface and Volume Properties

• Accessible surface: 604.248
• Positive charged surface: 361.645
• Negative charged surface: 242.603
• Volume: 310.375
• Hydrophobic surface: 355.527
• Hydrophilic surface: 248.721

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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