MMsINC Database Search


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MMsINC code: MMs00850170

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O

SMILES:

Fc1cc(N2C=C(NC2=O)c2ccc(cc2)C)ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3459 kcal/mol

Physical Properties
Molecular Weight: 286.281 g/mol	logS: -4.64094	SlogP: 3.80142	Reactive groups: 0

Topological Properties
Globularity: 0.00295358	Sterimol/B1: 2.1033	Sterimol/B2: 2.51219	Sterimol/B3: 3.88496
Sterimol/B4: 5.31445	Sterimol/L: 16.4762

Surface and Volume Properties
Accessible surface: 496.517	Positive charged surface: 240.566	Negative charged surface: 255.951	Volume: 255.5
Hydrophobic surface: 431.96	Hydrophilic surface: 64.557

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.