MMsINC Database Search


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MMsINC code: MMs02150569

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1cc(Oc2ncc(NC(=O)Nc3ccccc3)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.797 kcal/mol

Physical Properties
Molecular Weight: 373.334 g/mol	logS: -5.14443	SlogP: 5.8482	Reactive groups: 0

Topological Properties
Globularity: 0.0439247	Sterimol/B1: 3.22339	Sterimol/B2: 3.70465	Sterimol/B3: 4.33761
Sterimol/B4: 5.22314	Sterimol/L: 19.3211

Surface and Volume Properties
Accessible surface: 622.563	Positive charged surface: 320.134	Negative charged surface: 302.429	Volume: 321
Hydrophobic surface: 450.376	Hydrophilic surface: 172.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.