MMsINC Database Search


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MMsINC code: MMs01501524

Type: Neutral
Formula: C₁₆H₁₃FN₂O

SMILES:

Fc1ccc(cc1)C(NC(=O)c1cc(ccc1)C#N)C

InChI:

InChI=1/C16H13FN2O/c1-11(13-5-7-15(17)8-6-13)19-16(20)14-4-2-3-12(9-14)10-18/h2-9,11H,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0166 kcal/mol

Physical Properties
Molecular Weight: 268.291 g/mol	logS: -4.27203	SlogP: 3.28388	Reactive groups: 0

Topological Properties
Globularity: 0.0650873	Sterimol/B1: 2.13974	Sterimol/B2: 2.28128	Sterimol/B3: 4.79498
Sterimol/B4: 6.3718	Sterimol/L: 16.141

Surface and Volume Properties
Accessible surface: 509.826	Positive charged surface: 251.647	Negative charged surface: 258.179	Volume: 257.5
Hydrophobic surface: 377.451	Hydrophilic surface: 132.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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.