MMsINC Database Search


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MMsINC code: MMs01409565

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)CN(C(=O)C1=NN(C)C(=O)c2c1cccc2)C

InChI:

InChI=1/C19H16F3N3O2/c1-24(11-12-7-9-13(10-8-12)19(20,21)22)18(27)16-14-5-3-4-6-15(14)17(26)25(2)23-16/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.976 kcal/mol

Physical Properties
Molecular Weight: 375.35 g/mol	logS: -4.97649	SlogP: 3.7316	Reactive groups: 0

Topological Properties
Globularity: 0.120846	Sterimol/B1: 2.01986	Sterimol/B2: 3.27751	Sterimol/B3: 5.28629
Sterimol/B4: 8.76709	Sterimol/L: 15.4821

Surface and Volume Properties
Accessible surface: 583.444	Positive charged surface: 321.189	Negative charged surface: 262.256	Volume: 323.25
Hydrophobic surface: 408.009	Hydrophilic surface: 175.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.