MMsINC Database Search


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MMsINC code: MMs00047742

Type: Neutral
Formula: C₁₀H₇F₃N₂O

SMILES:

FC(F)(F)c1onc(n1)-c1ccc(cc1)C

InChI:

InChI=1/C10H7F3N2O/c1-6-2-4-7(5-3-6)8-14-9(16-15-8)10(11,12)13/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0745 kcal/mol

Physical Properties
Molecular Weight: 228.173 g/mol	logS: -4.7142	SlogP: 3.37532	Reactive groups: 0

Topological Properties
Globularity: 0.0162012	Sterimol/B1: 2.15806	Sterimol/B2: 2.81258	Sterimol/B3: 3.3621
Sterimol/B4: 4.18953	Sterimol/L: 13.5329

Surface and Volume Properties
Accessible surface: 408.003	Positive charged surface: 153.811	Negative charged surface: 254.192	Volume: 182.875
Hydrophobic surface: 239.212	Hydrophilic surface: 168.791

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.