MMsINC Database Search


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MMsINC code: MMs00851776

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O

SMILES:

Fc1cc(N2C=C(NC2=O)c2ccc(F)cc2)ccc1C

InChI:

InChI=1/C16H12F2N2O/c1-10-2-7-13(8-14(10)18)20-9-15(19-16(20)21)11-3-5-12(17)6-4-11/h2-9H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7773 kcal/mol

Physical Properties
Molecular Weight: 286.281 g/mol	logS: -4.32749	SlogP: 3.80142	Reactive groups: 0

Topological Properties
Globularity: 0.00296411	Sterimol/B1: 2.10407	Sterimol/B2: 2.51242	Sterimol/B3: 3.58367
Sterimol/B4: 5.49756	Sterimol/L: 16.4869

Surface and Volume Properties
Accessible surface: 495.865	Positive charged surface: 240.579	Negative charged surface: 255.287	Volume: 257.375
Hydrophobic surface: 432.136	Hydrophilic surface: 63.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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.