MMsINC Database Search


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MMsINC code: MMs02348125

Type: Neutral
Formula: C₈H₁₀FN₂O+

SMILES:

FCC[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C8H9FN2O/c9-3-5-11-4-1-2-7(6-11)8(10)12/h1-2,4,6H,3,5H2,(H-,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1568 kcal/mol

Physical Properties
Molecular Weight: 169.179 g/mol	logS: -0.57217	SlogP: 0.3089	Reactive groups: 1

Topological Properties
Globularity: 0.0595184	Sterimol/B1: 2.54931	Sterimol/B2: 2.72279	Sterimol/B3: 2.80407
Sterimol/B4: 6.0989	Sterimol/L: 11.5404

Surface and Volume Properties
Accessible surface: 346.782	Positive charged surface: 232.416	Negative charged surface: 114.366	Volume: 156.25
Hydrophobic surface: 176.229	Hydrophilic surface: 170.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.