MMsINC Database Search


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MMsINC code: MMs01294767

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(cc1)\C=N\NC(=O)c1ccccc1O

InChI:

InChI=1/C15H11F3N2O2/c16-15(17,18)11-7-5-10(6-8-11)9-19-20-14(22)12-3-1-2-4-13(12)21/h1-9,21H,(H,20,22)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.767 kcal/mol

Physical Properties
Molecular Weight: 308.259 g/mol	logS: -4.23275	SlogP: 3.4864	Reactive groups: 0

Topological Properties
Globularity: 0.00469772	Sterimol/B1: 2.18527	Sterimol/B2: 2.56519	Sterimol/B3: 2.82734
Sterimol/B4: 5.77456	Sterimol/L: 17.6487

Surface and Volume Properties
Accessible surface: 526.846	Positive charged surface: 238.818	Negative charged surface: 288.028	Volume: 259.5
Hydrophobic surface: 312.927	Hydrophilic surface: 213.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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.