MMsINC Database Search


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MMsINC code: MMs00598603

Type: Neutral
Formula: C₁₃H₁₁FN₂O

SMILES:

Fc1cc(ccc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C13H11FN2O/c1-9-4-2-7-12(15-9)16-13(17)10-5-3-6-11(14)8-10/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1645 kcal/mol

Physical Properties
Molecular Weight: 230.242 g/mol	logS: -3.01636	SlogP: 2.78142	Reactive groups: 0

Topological Properties
Globularity: 0.00500123	Sterimol/B1: 2.17677	Sterimol/B2: 2.19995	Sterimol/B3: 2.51312
Sterimol/B4: 6.28105	Sterimol/L: 14.2035

Surface and Volume Properties
Accessible surface: 445.964	Positive charged surface: 241.277	Negative charged surface: 204.686	Volume: 215.125
Hydrophobic surface: 394.601	Hydrophilic surface: 51.363

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.