MMsINC Database Search


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MMsINC code: MMs01141425

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)\N=C(/OCC)\NC1CC1

InChI:

InChI=1/C13H15FN2O2/c1-2-18-13(15-11-7-8-11)16-12(17)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0339 kcal/mol

Physical Properties
Molecular Weight: 250.273 g/mol	logS: -3.26448	SlogP: 2.1104	Reactive groups: 0

Topological Properties
Globularity: 0.0852075	Sterimol/B1: 2.52018	Sterimol/B2: 3.44007	Sterimol/B3: 3.61637
Sterimol/B4: 8.27877	Sterimol/L: 13.4314

Surface and Volume Properties
Accessible surface: 501.616	Positive charged surface: 305.447	Negative charged surface: 196.168	Volume: 241.75
Hydrophobic surface: 386.924	Hydrophilic surface: 114.692

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.