PUBCHEM-ZINC05884413

MMsINC code: MMs03428034

• Type: Neutral
• Formula: C₁₇H₁₅ClFN₃O₃
• SMILES: Clc1ccc(nc1)NC(=O)NC1CC1c1c(O)c(ccc1F)C(=O)C
• InChI: InChI=1/C17H15ClFN3O3/c1-8(23)10-3-4-12(19)15(16(10)24)11-6-13(11)21-17(25)22-14-5-2-9(18)7-20-14/h2-5,7,11,13,24H,6H2,1H3,(H2,20,21,22,25)/t11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=72.5333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.776 g/mol
• logS: -3.51544
• SlogP: 3.4599
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437319
• Sterimol/B1: 2.38583
• Sterimol/B2: 2.45219
• Sterimol/B3: 4.10461
• Sterimol/B4: 7.33964
• Sterimol/L: 18.5696

Surface and Volume Properties

• Accessible surface: 580.324
• Positive charged surface: 328.188
• Negative charged surface: 252.136
• Volume: 314.25
• Hydrophobic surface: 436.436
• Hydrophilic surface: 143.888

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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