MMsINC Database Search


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MMsINC code: MMs02862583

Type: Neutral
Formula: C₁₃H₁₁FN₂O

SMILES:

Fc1ccc(cc1)C(=O)NNc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4722 kcal/mol

Physical Properties
Molecular Weight: 230.242 g/mol	logS: -3.34714	SlogP: 2.5826	Reactive groups: 0

Topological Properties
Globularity: 3.41345e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10286	Sterimol/B3: 3.24169
Sterimol/B4: 5.09445	Sterimol/L: 14.7872

Surface and Volume Properties
Accessible surface: 447.761	Positive charged surface: 211.952	Negative charged surface: 235.809	Volume: 215.875
Hydrophobic surface: 386.142	Hydrophilic surface: 61.619

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.