MMsINC Database Search


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MMsINC code: MMs00047620

Type: Neutral
Formula: C₁₀H₆F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)-c1ocnc1

InChI:

InChI=1/C10H6F3NO/c11-10(12,13)8-3-1-2-7(4-8)9-5-14-6-15-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5882 kcal/mol

Physical Properties
Molecular Weight: 213.158 g/mol	logS: -3.65114	SlogP: 3.6719	Reactive groups: 0

Topological Properties
Globularity: 0.0183552	Sterimol/B1: 2.15525	Sterimol/B2: 2.5273	Sterimol/B3: 2.81502
Sterimol/B4: 6.01318	Sterimol/L: 11.4512

Surface and Volume Properties
Accessible surface: 371.655	Positive charged surface: 178.159	Negative charged surface: 193.496	Volume: 171.625
Hydrophobic surface: 200.459	Hydrophilic surface: 171.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.