MMsINC Database Search


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MMsINC code: MMs00070334

Type: Neutral
Formula: C₁₂H₁₃FN₂O

SMILES:

Fc1cc2c([nH]cc2CCNC(=O)C)cc1

InChI:

InChI=1/C12H13FN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4535 kcal/mol

Physical Properties
Molecular Weight: 220.247 g/mol	logS: -2.18472	SlogP: 1.98557	Reactive groups: 0

Topological Properties
Globularity: 0.0529339	Sterimol/B1: 3.36425	Sterimol/B2: 3.39133	Sterimol/B3: 4.30788
Sterimol/B4: 5.18456	Sterimol/L: 13.8824

Surface and Volume Properties
Accessible surface: 438.4	Positive charged surface: 259.788	Negative charged surface: 174.339	Volume: 209.875
Hydrophobic surface: 335.034	Hydrophilic surface: 103.366

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.