MMsINC Database Search


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MMsINC code: MMs01325515

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2ccc(OC)nc2)ccc1

InChI:

InChI=1/C14H12F3N3O2/c1-22-12-6-5-11(8-18-12)20-13(21)19-10-4-2-3-9(7-10)14(15,16)17/h2-8H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8571 kcal/mol

Physical Properties
Molecular Weight: 311.263 g/mol	logS: -3.4121	SlogP: 4.0645	Reactive groups: 0

Topological Properties
Globularity: 0.036569	Sterimol/B1: 2.94152	Sterimol/B2: 3.65858	Sterimol/B3: 3.83606
Sterimol/B4: 3.91232	Sterimol/L: 18.0366

Surface and Volume Properties
Accessible surface: 530.425	Positive charged surface: 305.988	Negative charged surface: 224.437	Volume: 259.625
Hydrophobic surface: 339.335	Hydrophilic surface: 191.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.