MMsINC Database Search


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MMsINC code: MMs00169213

Type: Neutral
Formula: C₁₅H₁₅FN₂O₂

SMILES:

Fc1ccc(OC(C(=O)NCc2ccncc2)C)cc1

InChI:

InChI=1/C15H15FN2O2/c1-11(20-14-4-2-13(16)3-5-14)15(19)18-10-12-6-8-17-9-7-12/h2-9,11H,10H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5056 kcal/mol

Physical Properties
Molecular Weight: 274.295 g/mol	logS: -2.73978	SlogP: 2.5708	Reactive groups: 0

Topological Properties
Globularity: 0.0779525	Sterimol/B1: 1.969	Sterimol/B2: 3.48963	Sterimol/B3: 4.43726
Sterimol/B4: 5.46718	Sterimol/L: 16.3083

Surface and Volume Properties
Accessible surface: 523.971	Positive charged surface: 326.012	Negative charged surface: 197.959	Volume: 260
Hydrophobic surface: 433.961	Hydrophilic surface: 90.01

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.