MMsINC Database Search


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MMsINC code: MMs02667035

Type: Neutral
Formula: C₁₉H₁₂F₂N₂O₂

SMILES:

Fc1ccc(cc1)C(O\N=C(\c1ccc(F)cc1)/c1cccnc1)=O

InChI:

InChI=1/C19H12F2N2O2/c20-16-7-3-13(4-8-16)18(15-2-1-11-22-12-15)23-25-19(24)14-5-9-17(21)10-6-14/h1-12H/b23-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.562 kcal/mol

Physical Properties
Molecular Weight: 338.313 g/mol	logS: -5.08074	SlogP: 3.9692	Reactive groups: 0

Topological Properties
Globularity: 0.0250191	Sterimol/B1: 2.49985	Sterimol/B2: 2.56681	Sterimol/B3: 3.14062
Sterimol/B4: 9.37337	Sterimol/L: 16.3893

Surface and Volume Properties
Accessible surface: 558.996	Positive charged surface: 289.744	Negative charged surface: 269.253	Volume: 299.25
Hydrophobic surface: 491.396	Hydrophilic surface: 67.6

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.