MMsINC Database Search


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MMsINC code: MMs00048387

Type: Neutral
Formula: C₁₅H₉FN₂

SMILES:

Fc1ccc(cc1)C(C#N)c1ccccc1C#N

InChI:

InChI=1/C15H9FN2/c16-13-7-5-11(6-8-13)15(10-18)14-4-2-1-3-12(14)9-17/h1-8,15H/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8006 kcal/mol

Physical Properties
Molecular Weight: 236.249 g/mol	logS: -4.08565	SlogP: 3.35287	Reactive groups: 0

Topological Properties
Globularity: 0.208351	Sterimol/B1: 2.10374	Sterimol/B2: 3.42222	Sterimol/B3: 6.34396
Sterimol/B4: 6.47567	Sterimol/L: 11.9332

Surface and Volume Properties
Accessible surface: 441.357	Positive charged surface: 190.748	Negative charged surface: 250.609	Volume: 227.5
Hydrophobic surface: 312.718	Hydrophilic surface: 128.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.