MMsINC Database Search


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MMsINC code: MMs02709937

Type: Neutral
Formula: C₁₆H₉FN₂

SMILES:

Fc1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C16H9FN2/c17-16-7-3-12(4-8-16)9-15(11-19)14-5-1-13(10-18)2-6-14/h1-9H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9911 kcal/mol

Physical Properties
Molecular Weight: 248.26 g/mol	logS: -4.66503	SlogP: 3.76157	Reactive groups: 0

Topological Properties
Globularity: 0.0328802	Sterimol/B1: 2.3729	Sterimol/B2: 2.48943	Sterimol/B3: 4.14511
Sterimol/B4: 5.49131	Sterimol/L: 16.5464

Surface and Volume Properties
Accessible surface: 474.929	Positive charged surface: 220.465	Negative charged surface: 254.463	Volume: 239.875
Hydrophobic surface: 342.455	Hydrophilic surface: 132.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.