MMsINC Database Search


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MMsINC code: MMs02645963

Type: Neutral
Formula: C₉H₇F₃N₂O₃

SMILES:

FC(F)(F)C(=O)Nc1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C9H7F3N2O3/c1-5-2-3-6(4-7(5)14(16)17)13-8(15)9(10,11)12/h2-4H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3969 kcal/mol

Physical Properties
Molecular Weight: 248.16 g/mol	logS: -3.62066	SlogP: 2.82392	Reactive groups: 0

Topological Properties
Globularity: 0.0331379	Sterimol/B1: 2.47004	Sterimol/B2: 2.78565	Sterimol/B3: 3.16403
Sterimol/B4: 5.55803	Sterimol/L: 12.2116

Surface and Volume Properties
Accessible surface: 400.077	Positive charged surface: 136.744	Negative charged surface: 263.332	Volume: 184.625
Hydrophobic surface: 171.258	Hydrophilic surface: 228.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.