CHEMBLOCK-ZINC04626070

MMsINC code: MMs00566045

• Type: Neutral
• Formula: C₂₁H₁₇FN₄O₃
• SMILES: Fc1ccc(cc1)C(=O)C1C(N(CCc2nc[nH]c2)C(=O)C1=O)c1ncccc1
• InChI: InChI=1/C21H17FN4O3/c22-14-6-4-13(5-7-14)19(27)17-18(16-3-1-2-9-24-16)26(21(29)20(17)28)10-8-15-11-23-12-25-15/h1-7,9,11-12,17-18H,8,10H2,(H,23,25)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=71.2431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.39 g/mol
• logS: -3.53721
• SlogP: 2.23347
• Reactive groups: 0

Topological Properties

• Globularity: 0.115838
• Sterimol/B1: 2.43012
• Sterimol/B2: 3.36055
• Sterimol/B3: 6.22432
• Sterimol/B4: 7.52503
• Sterimol/L: 18.1615

Surface and Volume Properties

• Accessible surface: 642.04
• Positive charged surface: 373.556
• Negative charged surface: 268.484
• Volume: 351.75
• Hydrophobic surface: 475.53
• Hydrophilic surface: 166.51

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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