MMsINC Database Search


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MMsINC code: MMs00432288

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H11F3N2O2/c1-9-2-5-11(6-3-9)18-12-7-4-10(14(15,16)17)8-13(12)19(20)21/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.063 kcal/mol

Physical Properties
Molecular Weight: 296.248 g/mol	logS: -5.3259	SlogP: 4.97712	Reactive groups: 0

Topological Properties
Globularity: 0.1238	Sterimol/B1: 2.52583	Sterimol/B2: 3.07935	Sterimol/B3: 5.35367
Sterimol/B4: 5.41997	Sterimol/L: 14.4327

Surface and Volume Properties
Accessible surface: 473.528	Positive charged surface: 194.392	Negative charged surface: 279.136	Volume: 244.5
Hydrophobic surface: 289.715	Hydrophilic surface: 183.813

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.