MMsINC Database Search


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MMsINC code: MMs02137484

Type: Neutral
Formula: C₁₂H₉F₃N₄O₃

SMILES:

FC(F)(F)Oc1ccc(\N=C\c2n(C)c([N+](=O)[O-])nc2)cc1

InChI:

InChI=1/C12H9F3N4O3/c1-18-9(7-17-11(18)19(20)21)6-16-8-2-4-10(5-3-8)22-12(13,14)15/h2-7H,1H3/b16-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5403 kcal/mol

Physical Properties
Molecular Weight: 314.223 g/mol	logS: -4.54207	SlogP: 3.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0265948	Sterimol/B1: 2.1646	Sterimol/B2: 2.1966	Sterimol/B3: 3.56588
Sterimol/B4: 6.00286	Sterimol/L: 17.3526

Surface and Volume Properties
Accessible surface: 503.81	Positive charged surface: 233.962	Negative charged surface: 269.848	Volume: 244.875
Hydrophobic surface: 254.011	Hydrophilic surface: 249.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.