MMsINC Database Search


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MMsINC code: MMs01215881

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/OCC)\NC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6578 kcal/mol

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

Topological Properties
Globularity: 0.0865511	Sterimol/B1: 2.51785	Sterimol/B2: 3.46756	Sterimol/B3: 3.59286
Sterimol/B4: 8.27789	Sterimol/L: 13.1926

Surface and Volume Properties
Accessible surface: 498.957	Positive charged surface: 304.051	Negative charged surface: 194.906	Volume: 241.375
Hydrophobic surface: 384.266	Hydrophilic surface: 114.691

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.