PUBCHEM-ZINC05625038

MMsINC code: MMs03327604

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₄
• SMILES: OC(=O)c1c2c(ncnc2NC(CC(C)C)C(O)=O)ccc1
• InChI: InChI=1/C15H17N3O4/c1-8(2)6-11(15(21)22)18-13-12-9(14(19)20)4-3-5-10(12)16-7-17-13/h3-5,7-8,11H,6H2,1-2H3,(H,19,20)(H,21,22)(H,16,17,18)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=71.8311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.318 g/mol
• logS: -3.7668
• SlogP: 2.2392
• Reactive groups: 0

Topological Properties

• Globularity: 0.208112
• Sterimol/B1: 2.40779
• Sterimol/B2: 3.75715
• Sterimol/B3: 4.72784
• Sterimol/B4: 7.12687
• Sterimol/L: 13.1169

Surface and Volume Properties

• Accessible surface: 504.928
• Positive charged surface: 313.732
• Negative charged surface: 186.6
• Volume: 276.25
• Hydrophobic surface: 261.498
• Hydrophilic surface: 243.43

Pharmacophoric Properties

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