ANALYTICONDISCOVERY-ZINC05434070

MMsINC code: MMs00037967

• Type: Neutral
• Formula: C₂₅H₂₀F₃N₅O₄
• SMILES: FC(F)(F)c1cc(NC(OC2C3OCC(Nc4nc(ccn4)-c4cc(ccc4)C#N)C3OC2)=O)ccc1
• InChI: InChI=1/C25H20F3N5O4/c26-25(27,28)16-5-2-6-17(10-16)31-24(34)37-20-13-36-21-19(12-35-22(20)21)33-23-30-8-7-18(32-23)15-4-1-3-14(9-15)11-29/h1-10,19-22H,12-13H2,(H,31,34)(H,30,32,33)/t19-,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=116.209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.46 g/mol
• logS: -7.14481
• SlogP: 4.54098
• Reactive groups: 0

Topological Properties

• Globularity: 0.0323778
• Sterimol/B1: 3.78394
• Sterimol/B2: 4.65528
• Sterimol/B3: 5.34007
• Sterimol/B4: 6.57639
• Sterimol/L: 24.9436

Surface and Volume Properties

• Accessible surface: 796.488
• Positive charged surface: 452.533
• Negative charged surface: 338.419
• Volume: 434.125
• Hydrophobic surface: 493.164
• Hydrophilic surface: 303.324

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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