MMsINC Database Search


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MMsINC code: MMs02113526

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O

SMILES:

FC(F)(F)c1nc2c(nc1Oc1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C19H17F3N2O/c1-18(2,3)12-8-10-13(11-9-12)25-17-16(19(20,21)22)23-14-6-4-5-7-15(14)24-17/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.569 kcal/mol

Physical Properties
Molecular Weight: 346.352 g/mol	logS: -6.0071	SlogP: 6.0499	Reactive groups: 0

Topological Properties
Globularity: 0.072995	Sterimol/B1: 2.45223	Sterimol/B2: 4.71584	Sterimol/B3: 5.1266
Sterimol/B4: 5.89628	Sterimol/L: 15.3154

Surface and Volume Properties
Accessible surface: 573.875	Positive charged surface: 299.742	Negative charged surface: 274.133	Volume: 313.875
Hydrophobic surface: 389.961	Hydrophilic surface: 183.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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.