MMsINC Database Search


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MMsINC code: MMs00919699

Type: Neutral
Formula: C₁₃H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NCCC

InChI:

InChI=1/C13H13FN2O2/c1-2-7-15-13(17)11-8-12(18-16-11)9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7644 kcal/mol

Physical Properties
Molecular Weight: 248.257 g/mol	logS: -3.54942	SlogP: 2.6205	Reactive groups: 0

Topological Properties
Globularity: 0.00753885	Sterimol/B1: 2.37605	Sterimol/B2: 2.37729	Sterimol/B3: 3.67819
Sterimol/B4: 3.78693	Sterimol/L: 17.7158

Surface and Volume Properties
Accessible surface: 481.734	Positive charged surface: 268.704	Negative charged surface: 213.03	Volume: 231.125
Hydrophobic surface: 378.004	Hydrophilic surface: 103.73

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.