MMsINC Database Search


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MMsINC code: MMs02020798

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O

SMILES:

Fc1cc(ccc1F)C(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C17H14F2N2O/c1-10-6-13-7-11(2-5-16(13)21-10)9-20-17(22)12-3-4-14(18)15(19)8-12/h2-8,21H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.923 kcal/mol

Physical Properties
Molecular Weight: 300.308 g/mol	logS: -4.49216	SlogP: 3.95092	Reactive groups: 0

Topological Properties
Globularity: 0.0671436	Sterimol/B1: 3.14978	Sterimol/B2: 3.18047	Sterimol/B3: 4.68872
Sterimol/B4: 5.81249	Sterimol/L: 17.0921

Surface and Volume Properties
Accessible surface: 545.491	Positive charged surface: 282.946	Negative charged surface: 256.98	Volume: 275
Hydrophobic surface: 469.31	Hydrophilic surface: 76.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.