PUBCHEM-ZINC06186212

MMsINC code: MMs03587312

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₅
• SMILES: OC(=O)CNC(=O)CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H20N4O5/c1-10(22)21-14(17(26)20-8-15(23)19-9-16(24)25)6-11-7-18-13-5-3-2-4-12(11)13/h2-5,7,14,18H,6,8-9H2,1H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=80.0523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.37 g/mol
• logS: -2.23072
• SlogP: -0.46793
• Reactive groups: 0

Topological Properties

• Globularity: 0.0292831
• Sterimol/B1: 2.28084
• Sterimol/B2: 2.46134
• Sterimol/B3: 3.67333
• Sterimol/B4: 10.6095
• Sterimol/L: 18.3865

Surface and Volume Properties

• Accessible surface: 623.197
• Positive charged surface: 389.761
• Negative charged surface: 229.686
• Volume: 325.625
• Hydrophobic surface: 355.165
• Hydrophilic surface: 268.032

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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