MMsINC Database Search


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MMsINC code: MMs03233334

Type: Neutral
Formula: C₆H₇F₃N₂O

SMILES:

FC(F)(F)C(O)c1[nH]c(nc1)C

InChI:

InChI=1/C6H7F3N2O/c1-3-10-2-4(11-3)5(12)6(7,8)9/h2,5,12H,1H3,(H,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0721 kcal/mol

Physical Properties
Molecular Weight: 180.129 g/mol	logS: -0.98832	SlogP: 1.82922	Reactive groups: 0

Topological Properties
Globularity: 0.104305	Sterimol/B1: 2.98731	Sterimol/B2: 3.03136	Sterimol/B3: 3.12249
Sterimol/B4: 3.92679	Sterimol/L: 10.5026

Surface and Volume Properties
Accessible surface: 330.656	Positive charged surface: 168.601	Negative charged surface: 162.055	Volume: 136.5
Hydrophobic surface: 152.612	Hydrophilic surface: 178.044

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.