MMsINC Database Search


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MMsINC code: MMs01521439

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂

SMILES:

Fc1cc(NC(=O)COc2ccccc2C#N)c(cc1)C

InChI:

InChI=1/C16H13FN2O2/c1-11-6-7-13(17)8-14(11)19-16(20)10-21-15-5-3-2-4-12(15)9-18/h2-8H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0234 kcal/mol

Physical Properties
Molecular Weight: 284.29 g/mol	logS: -4.23807	SlogP: 3.0233	Reactive groups: 0

Topological Properties
Globularity: 0.015201	Sterimol/B1: 2.06161	Sterimol/B2: 2.38998	Sterimol/B3: 3.06793
Sterimol/B4: 7.68697	Sterimol/L: 16.1697

Surface and Volume Properties
Accessible surface: 524.119	Positive charged surface: 284.037	Negative charged surface: 240.082	Volume: 266.125
Hydrophobic surface: 411.01	Hydrophilic surface: 113.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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.