MMsINC Database Search


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MMsINC code: MMs00266408

Type: Neutral
Formula: C₁₃H₁₁FN₂O₂

SMILES:

Fc1ccc(cc1)-c1[n+]([O-])c2CCCc2[n+]([O-])c1

InChI:

InChI=1/C13H11FN2O2/c14-10-6-4-9(5-7-10)13-8-15(17)11-2-1-3-12(11)16(13)18/h4-8H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8155 kcal/mol

Physical Properties
Molecular Weight: 246.241 g/mol	logS: -2.95185	SlogP: 1.24814	Reactive groups: 0

Topological Properties
Globularity: 0.0254738	Sterimol/B1: 2.6284	Sterimol/B2: 2.99615	Sterimol/B3: 3.80937
Sterimol/B4: 4.99753	Sterimol/L: 13.9417

Surface and Volume Properties
Accessible surface: 432.872	Positive charged surface: 212.752	Negative charged surface: 215.28	Volume: 216
Hydrophobic surface: 374.323	Hydrophilic surface: 58.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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.