MMsINC Database Search


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MMsINC code: MMs00056719

Type: Neutral
Formula: C₉H₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCC)cc1

InChI:

InChI=1/C9H9F3N2O2/c1-2-13-7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1165 kcal/mol

Physical Properties
Molecular Weight: 234.177 g/mol	logS: -3.35533	SlogP: 3.3569	Reactive groups: 0

Topological Properties
Globularity: 0.0334163	Sterimol/B1: 2.56818	Sterimol/B2: 2.70794	Sterimol/B3: 3.58129
Sterimol/B4: 5.56785	Sterimol/L: 12.2151

Surface and Volume Properties
Accessible surface: 399.838	Positive charged surface: 161.208	Negative charged surface: 238.629	Volume: 184.5
Hydrophobic surface: 188.329	Hydrophilic surface: 211.509

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