MMsINC Database Search


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MMsINC code: MMs00071843

Type: Neutral
Formula: C₁₇H₁₆FN₃O₂

SMILES:

Fc1ccccc1N1CC(CC1=O)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C17H16FN3O2/c1-11-6-7-19-15(8-11)20-17(23)12-9-16(22)21(10-12)14-5-3-2-4-13(14)18/h2-8,12H,9-10H2,1H3,(H,19,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2437 kcal/mol

Physical Properties
Molecular Weight: 313.332 g/mol	logS: -3.08667	SlogP: 2.52072	Reactive groups: 0

Topological Properties
Globularity: 0.0368052	Sterimol/B1: 3.23311	Sterimol/B2: 3.3402	Sterimol/B3: 3.52686
Sterimol/B4: 5.24573	Sterimol/L: 18.444

Surface and Volume Properties
Accessible surface: 559.515	Positive charged surface: 343.608	Negative charged surface: 215.907	Volume: 287.5
Hydrophobic surface: 469.645	Hydrophilic surface: 89.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.