MMsINC Database Search


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MMsINC code: MMs00597455

Type: Neutral
Formula: C₁₃H₁₁FN₂O

SMILES:

Fc1cc(NC(=O)Nc2ccccc2)ccc1

InChI:

InChI=1/C13H11FN2O/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7583 kcal/mol

Physical Properties
Molecular Weight: 230.242 g/mol	logS: -3.54703	SlogP: 3.4697	Reactive groups: 0

Topological Properties
Globularity: 0.0364701	Sterimol/B1: 2.7078	Sterimol/B2: 2.93523	Sterimol/B3: 3.25802
Sterimol/B4: 4.41895	Sterimol/L: 14.4001

Surface and Volume Properties
Accessible surface: 450.939	Positive charged surface: 245.373	Negative charged surface: 205.565	Volume: 215
Hydrophobic surface: 388.994	Hydrophilic surface: 61.945

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.