MMsINC Database Search


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MMsINC code: MMs02163531

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NC(C)c2ccccc2)cc1

InChI:

InChI=1/C15H13F3N2O2/c1-10(11-5-3-2-4-6-11)19-13-8-7-12(15(16,17)18)9-14(13)20(21)22/h2-10,19H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.702 kcal/mol

Physical Properties
Molecular Weight: 310.275 g/mol	logS: -5.12323	SlogP: 5.1937	Reactive groups: 0

Topological Properties
Globularity: 0.0778321	Sterimol/B1: 2.20471	Sterimol/B2: 2.36462	Sterimol/B3: 5.07506
Sterimol/B4: 6.74765	Sterimol/L: 15.09

Surface and Volume Properties
Accessible surface: 507.231	Positive charged surface: 197.962	Negative charged surface: 309.269	Volume: 261
Hydrophobic surface: 310.16	Hydrophilic surface: 197.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.