MMsINC Database Search


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MMsINC code: MMs00049558

Type: Neutral
Formula: C₈H₉FN₂O

SMILES:

Fc1ccc(NC(=O)C)cc1N

InChI:

InChI=1/C8H9FN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.402 kcal/mol

Physical Properties
Molecular Weight: 168.171 g/mol	logS: -1.61019	SlogP: 1.3663	Reactive groups: 0

Topological Properties
Globularity: 0.0226708	Sterimol/B1: 2.36975	Sterimol/B2: 2.48186	Sterimol/B3: 3.30034
Sterimol/B4: 4.68152	Sterimol/L: 11.5468

Surface and Volume Properties
Accessible surface: 350.562	Positive charged surface: 211.038	Negative charged surface: 139.524	Volume: 152
Hydrophobic surface: 240.198	Hydrophilic surface: 110.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.