IBS-ZINC02128415

MMsINC code: MMs01791999

• Type: Ionized
• Formula: C₁₇H₂₀N₃O₄-
• SMILES: O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)NC(C(=O)[O-])C
• InChI: InChI=1/C17H21N3O4/c1-3-4-9-14(15(21)19-11(2)17(23)24)20-10-18-13-8-6-5-7-12(13)16(20)22/h5-8,10-11,14H,3-4,9H2,1-2H3,(H,19,21)(H,23,24)/p-1/t11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=44.3264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.364 g/mol
• logS: -4.29723
• SlogP: 0.6156
• Reactive groups: 0

Topological Properties

• Globularity: 0.119958
• Sterimol/B1: 2.49005
• Sterimol/B2: 3.38919
• Sterimol/B3: 4.24756
• Sterimol/B4: 10.375
• Sterimol/L: 16.1277

Surface and Volume Properties

• Accessible surface: 601.052
• Positive charged surface: 353.493
• Negative charged surface: 247.559
• Volume: 315
• Hydrophobic surface: 390.927
• Hydrophilic surface: 210.125

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