IBS-ZINC02332695

MMsINC code: MMs01834943

• Type: Neutral
• Formula: C₁₅H₁₆N₄O₆
• SMILES: O=C1N(N=Nc2c1cccc2)C(C(=O)NC(CCC(O)=O)C(O)=O)C
• InChI: InChI=1/C15H16N4O6/c1-8(13(22)16-11(15(24)25)6-7-12(20)21)19-14(23)9-4-2-3-5-10(9)17-18-19/h2-5,8,11H,6-7H2,1H3,(H,16,22)(H,20,21)(H,24,25)/t8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=67.3538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.315 g/mol
• logS: -2.32987
• SlogP: 0.9638
• Reactive groups: 0

Topological Properties

• Globularity: 0.0813819
• Sterimol/B1: 2.24475
• Sterimol/B2: 4.26024
• Sterimol/B3: 5.61391
• Sterimol/B4: 6.1054
• Sterimol/L: 17.0149

Surface and Volume Properties

• Accessible surface: 581.566
• Positive charged surface: 323.185
• Negative charged surface: 258.381
• Volume: 297.25
• Hydrophobic surface: 320.899
• Hydrophilic surface: 260.667

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• 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