MMsINC Database Search


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MMsINC code: MMs02145676

Type: Neutral
Formula: C₁₂H₇F₃N₂O

SMILES:

FC(F)(F)c1nc2c(cc(cc2)C#N)c(OC)c1

InChI:

InChI=1/C12H7F3N2O/c1-18-10-5-11(12(13,14)15)17-9-3-2-7(6-16)4-8(9)10/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.145 kcal/mol

Physical Properties
Molecular Weight: 252.195 g/mol	logS: -3.5842	SlogP: 3.44538	Reactive groups: 0

Topological Properties
Globularity: 0.024382	Sterimol/B1: 2.37337	Sterimol/B2: 2.57085	Sterimol/B3: 2.82122
Sterimol/B4: 7.63073	Sterimol/L: 12.6342

Surface and Volume Properties
Accessible surface: 431.777	Positive charged surface: 203.27	Negative charged surface: 222.971	Volume: 206.875
Hydrophobic surface: 225.835	Hydrophilic surface: 205.942

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.