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MMsINC code: MMs00334650

Type: Neutral
Formula: C₁₆H₁₄FN₃O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C16H14FN3O2/c17-12-3-5-14(6-4-12)20-10-11(8-15(20)21)16(22)19-13-2-1-7-18-9-13/h1-7,9,11H,8,10H2,(H,19,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3035 kcal/mol

Physical Properties
Molecular Weight: 299.305 g/mol	logS: -2.30149	SlogP: 2.2123	Reactive groups: 0

Topological Properties
Globularity: 0.0938951	Sterimol/B1: 2.51498	Sterimol/B2: 3.4106	Sterimol/B3: 3.96438
Sterimol/B4: 7.14059	Sterimol/L: 15.542

Surface and Volume Properties
Accessible surface: 516.214	Positive charged surface: 320.42	Negative charged surface: 195.794	Volume: 270.125
Hydrophobic surface: 436.21	Hydrophilic surface: 80.004

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.