PUBCHEM-ZINC05825555

MMsINC code: MMs03402646

• Type: Ionized
• Formula: C₁₇H₂₀N₃O₄-
• SMILES: O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NC(C(=O)[O-])C
• InChI: InChI=1/C17H21N3O4/c1-10(2)8-14(15(21)19-11(3)17(23)24)20-9-18-13-7-5-4-6-12(13)16(20)22/h4-7,9-11,14H,8H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=49.7659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.364 g/mol
• logS: -4.29723
• SlogP: 0.4715
• Reactive groups: 0

Topological Properties

• Globularity: 0.159477
• Sterimol/B1: 2.36862
• Sterimol/B2: 3.17458
• Sterimol/B3: 4.58083
• Sterimol/B4: 8.68373
• Sterimol/L: 15.6969

Surface and Volume Properties

• Accessible surface: 578.337
• Positive charged surface: 330.279
• Negative charged surface: 248.058
• Volume: 313.375
• Hydrophobic surface: 361.495
• Hydrophilic surface: 216.842

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1