ASINEX-ZINC04976564

MMsINC code: MMs00420203

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₄
• SMILES: OC(=O)CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C15H17N3O4/c1-9(19)18-13(15(22)17-8-14(20)21)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,13,16H,6,8H2,1H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=76.1718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.318 g/mol
• logS: -2.05815
• SlogP: 0.41587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0397547
• Sterimol/B1: 2.40027
• Sterimol/B2: 2.66456
• Sterimol/B3: 3.41319
• Sterimol/B4: 8.29044
• Sterimol/L: 16.4541

Surface and Volume Properties

• Accessible surface: 519.64
• Positive charged surface: 317.556
• Negative charged surface: 199.164
• Volume: 276.75
• Hydrophobic surface: 297.501
• Hydrophilic surface: 222.139

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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