MMsINC Database Search


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MMsINC code: MMs02908128

Type: Neutral
Formula: C₁₄H₉FN₂O

SMILES:

Fc1ccc(cc1)C(=O)C(C#N)c1ncccc1

InChI:

InChI=1/C14H9FN2O/c15-11-6-4-10(5-7-11)14(18)12(9-16)13-3-1-2-8-17-13/h1-8,12H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7527 kcal/mol

Physical Properties
Molecular Weight: 240.237 g/mol	logS: -2.96085	SlogP: 2.71078	Reactive groups: 0

Topological Properties
Globularity: 0.117409	Sterimol/B1: 3.37792	Sterimol/B2: 3.49322	Sterimol/B3: 4.76744
Sterimol/B4: 4.83033	Sterimol/L: 14.2149

Surface and Volume Properties
Accessible surface: 445.486	Positive charged surface: 218.044	Negative charged surface: 227.442	Volume: 223.75
Hydrophobic surface: 348.8	Hydrophilic surface: 96.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.