MMsINC Database Search


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MMsINC code: MMs03267653

Type: Neutral
Formula: C₁₃H₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(Oc2ncc(cc2)\C=N\O)ccc1

InChI:

InChI=1/C13H9F3N2O2/c14-13(15,16)10-2-1-3-11(6-10)20-12-5-4-9(7-17-12)8-18-19/h1-8,19H/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0656 kcal/mol

Physical Properties
Molecular Weight: 282.221 g/mol	logS: -3.09859	SlogP: 4.0123	Reactive groups: 0

Topological Properties
Globularity: 0.104147	Sterimol/B1: 2.36963	Sterimol/B2: 3.61328	Sterimol/B3: 5.16903
Sterimol/B4: 5.39569	Sterimol/L: 13.7367

Surface and Volume Properties
Accessible surface: 475.275	Positive charged surface: 238.439	Negative charged surface: 236.836	Volume: 234.125
Hydrophobic surface: 272.615	Hydrophilic surface: 202.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.