IBS-ZINC00055736

MMsINC code: MMs01728959

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₃
• SMILES: Oc1c(cccc1\C=N\NC(=O)CCc1c([nH]nc1O)C)CC=C
• InChI: InChI=1/C17H20N4O3/c1-3-5-12-6-4-7-13(16(12)23)10-18-20-15(22)9-8-14-11(2)19-21-17(14)24/h3-4,6-7,10,23H,1,5,8-9H2,2H3,(H,20,22)(H2,19,21,24)/b18-10+

Potential Energy
Epot(MMFF94)=81.2939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.372 g/mol
• logS: -2.97649
• SlogP: 1.94066
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558174
• Sterimol/B1: 2.18964
• Sterimol/B2: 3.8437
• Sterimol/B3: 6.23139
• Sterimol/B4: 6.54318
• Sterimol/L: 18.226

Surface and Volume Properties

• Accessible surface: 614.218
• Positive charged surface: 399.975
• Negative charged surface: 214.243
• Volume: 319.75
• Hydrophobic surface: 340.025
• Hydrophilic surface: 274.193

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1