MMsINC Database Search


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MMsINC code: MMs00265745

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1cc(Nc2nc3CC(CC(=O)c3cn2)c2occc2)ccc1

InChI:

InChI=1/C19H14F3N3O2/c20-19(21,22)12-3-1-4-13(9-12)24-18-23-10-14-15(25-18)7-11(8-16(14)26)17-5-2-6-27-17/h1-6,9-11H,7-8H2,(H,23,24,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1357 kcal/mol

Physical Properties
Molecular Weight: 373.334 g/mol	logS: -5.54547	SlogP: 5.05617	Reactive groups: 0

Topological Properties
Globularity: 0.0350747	Sterimol/B1: 2.8593	Sterimol/B2: 2.87643	Sterimol/B3: 4.08496
Sterimol/B4: 6.54166	Sterimol/L: 18.1265

Surface and Volume Properties
Accessible surface: 585.548	Positive charged surface: 294.528	Negative charged surface: 291.02	Volume: 315.25
Hydrophobic surface: 394.491	Hydrophilic surface: 191.057

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.