MMsINC Database Search


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MMsINC code: MMs03134096

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1onc(n1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H16F3N3O2/c1-12(13-5-3-2-4-6-13)23-17(26)11-16-24-18(27-25-16)14-7-9-15(10-8-14)19(20,21)22/h2-10,12H,11H2,1H3,(H,23,26)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5706 kcal/mol

Physical Properties
Molecular Weight: 375.35 g/mol	logS: -6.54299	SlogP: 4.58227	Reactive groups: 0

Topological Properties
Globularity: 0.0454445	Sterimol/B1: 2.32325	Sterimol/B2: 3.0036	Sterimol/B3: 5.29649
Sterimol/B4: 6.06778	Sterimol/L: 19.9343

Surface and Volume Properties
Accessible surface: 640.735	Positive charged surface: 299.31	Negative charged surface: 341.425	Volume: 324.125
Hydrophobic surface: 431.527	Hydrophilic surface: 209.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.