MMsINC Database Search


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MMsINC code: MMs00118736

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂

SMILES:

FC(F)(F)C1=NN(C(=O)c2ccc(cc2)C)C(O)(C1)c1ccncc1

InChI:

InChI=1/C17H14F3N3O2/c1-11-2-4-12(5-3-11)15(24)23-16(25,13-6-8-21-9-7-13)10-14(22-23)17(18,19)20/h2-9,25H,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.199 kcal/mol

Physical Properties
Molecular Weight: 349.312 g/mol	logS: -3.91391	SlogP: 3.73092	Reactive groups: 0

Topological Properties
Globularity: 0.105299	Sterimol/B1: 4.01732	Sterimol/B2: 4.07236	Sterimol/B3: 4.36472
Sterimol/B4: 6.4668	Sterimol/L: 15.0217

Surface and Volume Properties
Accessible surface: 550.648	Positive charged surface: 288.992	Negative charged surface: 261.656	Volume: 294.5
Hydrophobic surface: 370.837	Hydrophilic surface: 179.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.