MMsINC Database Search


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MMsINC code: MMs02133181

Type: Neutral
Formula: C₉H₇F₃N₂O

SMILES:

FC(F)(F)c1cc(OCC)c(nc1)C#N

InChI:

InChI=1/C9H7F3N2O/c1-2-15-8-3-6(9(10,11)12)5-14-7(8)4-13/h3,5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4536 kcal/mol

Physical Properties
Molecular Weight: 216.162 g/mol	logS: -2.06473	SlogP: 2.68228	Reactive groups: 0

Topological Properties
Globularity: 0.0407583	Sterimol/B1: 2.37688	Sterimol/B2: 2.81711	Sterimol/B3: 3.29713
Sterimol/B4: 6.71601	Sterimol/L: 11.1731

Surface and Volume Properties
Accessible surface: 397.758	Positive charged surface: 196.251	Negative charged surface: 201.507	Volume: 176.125
Hydrophobic surface: 164.076	Hydrophilic surface: 233.682

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.